3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;ethane;isoquinoline;4-methylpyridine;4-methylpyrimidine;2-methyl-1,3,5-triazine;5-methyl-1,2,4-triazine;quinazoline;quinoxaline;1,2,3,4-tetrahydroquinoline;5,6,7,8-tetrahydroquinoline

C116H192N16OS — CID 162136779

IUPAC3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;ethane;isoquinoline;4-methylpyridine;4-methylpyrimidine;2-methyl-1,3,5-triazine;5-methyl-1,2,4-triazine;quinazoline;quinoxaline;1,2,3,4-tetrahydroquinoline;5,6,7,8-tetrahydroquinoline
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccncc1.Cc1ccncn1.Cc1cnncn1.Cc1ncncn1.c1ccc2c(c1)CCCN2.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCCS2.c1ccc2cnccc2c1.c1ccc2nccnc2c1.c1ccc2ncncc2c1.c1cnc2c(c1)CCCC2
InChIInChI=1S/2C9H11N.C9H7N.C9H10O.C9H10S.2C8H6N2.C6H7N.C5H6N2.2C4H5N3.18C2H6/c2*1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;2*1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-8-7(3-1)5-9-6-10-8;1-2-4-8-7(3-1)9-5-6-10-8;1-6-2-4-7-5-3-6;1-5-2-3-6-4-7-5;1-4-6-2-5-3-7-4;1-4-2-6-7-3-5-4;18*1-2/h3,5,7H,1-2,4,6H2;1-2,4,6,10H,3,5,7H2;1-7H;2*1-2,4,6H,3,5,7H2;2*1-6H;2-5H,1H3;2-4H,1H3;2*2-3H,1H3;18*1-2H3
InChIKeyZJJYLLMOQJBCHK-UHFFFAOYSA-N
MW1858.99 g/mol
LogP35.24
Rot. Bonds

About 3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;ethane;isoquinoline;4-methylpyridine;4-methylpyrimidine;2-methyl-1,3,5-triazine;5-methyl-1,2,4-triazine;quinazoline;quinoxaline;1,2,3,4-tetrahydroquinoline;5,6,7,8-tetrahydroquinoline

3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;ethane;isoquinoline;4-methylpyridine;4-methylpyrimidine;2-methyl-1,3,5-triazine;5-methyl-1,2,4-triazine;quinazoline;quinoxaline;1,2,3,4-tetrahydroquinoline;5,6,7,8-tetrahydroquinoline (PubChem CID 162136779) has the molecular formula C116H192N16OS and a molecular weight of 1858.99 g/mol. Its IUPAC name is 3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;ethane;isoquinoline;4-methylpyridine;4-methylpyrimidine;2-methyl-1,3,5-triazine;5-methyl-1,2,4-triazine;quinazoline;quinoxaline;1,2,3,4-tetrahydroquinoline;5,6,7,8-tetrahydroquinoline.

Molecular Properties

Compound Name3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;ethane;isoquinoline;4-methylpyridine;4-methylpyrimidine;2-methyl-1,3,5-triazine;5-methyl-1,2,4-triazine;quinazoline;quinoxaline;1,2,3,4-tetrahydroquinoline;5,6,7,8-tetrahydroquinoline
PubChem CID162136779
Molecular FormulaC116H192N16OS
Molecular Weight1858.99 g/mol
Exact Mass1857.52
IUPAC Name3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;ethane;isoquinoline;4-methylpyridine;4-methylpyrimidine;2-methyl-1,3,5-triazine;5-methyl-1,2,4-triazine;quinazoline;quinoxaline;1,2,3,4-tetrahydroquinoline;5,6,7,8-tetrahydroquinoline
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccncc1.Cc1ccncn1.Cc1cnncn1.Cc1ncncn1.c1ccc2c(c1)CCCN2.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCCS2.c1ccc2cnccc2c1.c1ccc2nccnc2c1.c1ccc2ncncc2c1.c1cnc2c(c1)CCCC2
InChIInChI=1S/2C9H11N.C9H7N.C9H10O.C9H10S.2C8H6N2.C6H7N.C5H6N2.2C4H5N3.18C2H6/c2*1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;2*1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-8-7(3-1)5-9-6-10-8;1-2-4-8-7(3-1)9-5-6-10-8;1-6-2-4-7-5-3-6;1-5-2-3-6-4-7-5;1-4-6-2-5-3-7-4;1-4-2-6-7-3-5-4;18*1-2/h3,5,7H,1-2,4,6H2;1-2,4,6,10H,3,5,7H2;1-7H;2*1-2,4,6H,3,5,7H2;2*1-6H;2-5H,1H3;2-4H,1H3;2*2-3H,1H3;18*1-2H3
InChIKeyZJJYLLMOQJBCHK-UHFFFAOYSA-N
XLogP35.24
TPSA214.61 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001858.99
LogP ≤ 535.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Analyze 3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;ethane;isoquinoline;4-methylpyridine;4-methylpyrimidine;2-methyl-1,3,5-triazine;5-methyl-1,2,4-triazine;quinazoline;quinoxaline;1,2,3,4-tetrahydroquinoline;5,6,7,8-tetrahydroquinoline with MolForge

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Related Compounds

N-[4-[[3-[2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-(4-methylthiophen-2-yl)phthalazin-1-amine
CID 66731384
1-[4-(1-oxa-3lambda4-thiacyclohexa-3,5-dien-3-yl)-3-phenoxathiin-1-yl-1-phthalazin-1-yl-6-piperazin-1-yl-8-piperidin-1-yl-2-pteridin-2-yl-7H-purin-2-yl]-10H-phenoxazine
CID 141432630
3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;ethane;4-methylpyridazine;4-methylpyridine;4-methylpyrimidine;2-methyl-1,3,5-triazine;5-methyl-1,2,4-triazine;naphthalene
CID 157062422
4H-1,3-benzodioxine;cinnoline;2,3-dihydro-1,4-benzodioxine;ethane;isoquinoline;1,8-naphthyridine;phthalazine;quinazoline;quinoline;quinoxaline;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline
CID 157079146
2,3-ditert-butyl-4H-chromene;3,4-ditert-butyl-2H-chromene;bis(3,4-ditert-butylcinnoline);4,5-ditert-butyl-2,3-dihydro-1H-indazole;bis(2,3-ditert-butylpyrido[2,3-b]pyrazine);6,7-ditert-butylpyrido[2,3-b]pyrazine;3,4-ditert-butylpyrido[3,2-c]pyridazine;bis(5,6-ditert-butylpyrido[2,3-c]pyridazine);5,6-ditert-butylpyrido[3,4-c]pyridazine;6,7-ditert-butylpyrido[3,2-c]pyridazine;7,8-ditert-butylpyrido[4,3-c]pyridazine;6,7-ditert-butylpyrido[3,2-d]pyrimidine;7,8-ditert-butylpyrido[3,2-d]pyrimidine;7,8-ditert-butylpyrido[4,3-d]pyrimidine;2,3-ditert-butylquinoxaline
CID 157085353
4H-1,3-benzodioxine;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-2H-chromene;3,4-dihydro-1H-isochromene;3,4-dihydro-1H-isothiochromene;3,4-dihydro-2H-thiochromene;ethane;isoquinoline;quinazoline;quinoline;1,2,3,4-tetrahydroisoquinoline;5,6,7,8-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline;5,6,7,8-tetrahydroquinoline
CID 157265863
3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;ethane;isoquinoline;4-methylpyridine;4-methylpyrimidine;2-methyl-1,3,5-triazine;5-methyl-1,2,4-triazine;quinazoline;quinoline;quinoxaline;5,6,7,8-tetrahydroquinoline
CID 157304572
3,4-dihydro-2H-chromene;6,7-dihydro-5H-cyclopenta[b]pyridine;3,4-dihydro-1H-isochromene;3,4-dihydro-2H-thiochromene;ethane;isoquinoline;2-methyl-3,4-dihydro-1H-isoquinoline;quinazoline;quinoline;quinoxaline;5,6,7,8-tetrahydroquinoline
CID 157656734
3,4-dihydro-2H-chromene;6,7-dihydro-5H-cyclopenta[b]pyridine;3,4-dihydro-1H-isochromene;3,4-dihydro-2H-thiochromene;ethane;isoquinoline;4-methylpyridine;2-methyl-1,3,5-triazine;5-methyl-1,2,4-triazine;quinazoline;quinoline;quinoxaline;5,6,7,8-tetrahydroquinoline
CID 157711996
3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;ethane;isoquinoline;5-methyl-1,2,4-triazine;naphthalene;quinazoline;quinoline;quinoxaline;5,6,7,8-tetrahydroquinoline
CID 157803464
4H-1,3-benzodioxine;3,4-dihydro-1H-2,1-benzothiazine;2,3-dihydro-[1,4]dioxino[2,3-b]pyridine;3,4-dihydro-1H-isochromene;3,4-dihydro-2H-pyrano[2,3-b]pyridine;3,4-dihydro-2H-thiochromene;ethane;1,8-naphthyridine;quinoxaline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline;5,6,7,8-tetrahydroquinoline
CID 157822656
CID 157844352
CID 157844352

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;ethane;isoquinoline;4-methylpyridine;4-methylpyrimidine;2-methyl-1,3,5-triazine;5-methyl-1,2,4-triazine;quinazoline;quinoxaline;1,2,3,4-tetrahydroquinoline;5,6,7,8-tetrahydroquinoline?
The IUPAC name of 3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;ethane;isoquinoline;4-methylpyridine;4-methylpyrimidine;2-methyl-1,3,5-triazine;5-methyl-1,2,4-triazine;quinazoline;quinoxaline;1,2,3,4-tetrahydroquinoline;5,6,7,8-tetrahydroquinoline (CID 162136779) is 3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;ethane;isoquinoline;4-methylpyridine;4-methylpyrimidine;2-methyl-1,3,5-triazine;5-methyl-1,2,4-triazine;quinazoline;quinoxaline;1,2,3,4-tetrahydroquinoline;5,6,7,8-tetrahydroquinoline.
What is the SMILES notation for 3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;ethane;isoquinoline;4-methylpyridine;4-methylpyrimidine;2-methyl-1,3,5-triazine;5-methyl-1,2,4-triazine;quinazoline;quinoxaline;1,2,3,4-tetrahydroquinoline;5,6,7,8-tetrahydroquinoline?
The canonical SMILES for 3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;ethane;isoquinoline;4-methylpyridine;4-methylpyrimidine;2-methyl-1,3,5-triazine;5-methyl-1,2,4-triazine;quinazoline;quinoxaline;1,2,3,4-tetrahydroquinoline;5,6,7,8-tetrahydroquinoline is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccncc1.Cc1ccncn1.Cc1cnncn1.Cc1ncncn1.c1ccc2c(c1)CCCN2.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCCS2.c1ccc2cnccc2c1.c1ccc2nccnc2c1.c1ccc2ncncc2c1.c1cnc2c(c1)CCCC2.
What is the InChIKey of 3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;ethane;isoquinoline;4-methylpyridine;4-methylpyrimidine;2-methyl-1,3,5-triazine;5-methyl-1,2,4-triazine;quinazoline;quinoxaline;1,2,3,4-tetrahydroquinoline;5,6,7,8-tetrahydroquinoline?
The InChIKey is ZJJYLLMOQJBCHK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H11N.C9H7N.C9H10O.C9H10S.2C8H6N2.C6H7N.C5H6N2.2C4H5N3.18C2H6/c2*1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;2*1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-8-7(3-1)5-9-6-10-8;1-2-4-8-7(3-1)9-5-6-10-8;1-6-2-4-7-5-3-6;1-5-2-3-6-4-7-5;1-4-6-2-5-3-7-4;1-4-2-6-7-3-5-4;18*1-2/h3,5,7H,1-2,4,6H2;1-2,4,6,10H,3,5,7H2;1-7H;2*1-2,4,6H,3,5,7H2;2*1-6H;2-5H,1H3;2-4H,1H3;2*2-3H,1H3;18*1-2H3.
What are the key properties of 3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;ethane;isoquinoline;4-methylpyridine;4-methylpyrimidine;2-methyl-1,3,5-triazine;5-methyl-1,2,4-triazine;quinazoline;quinoxaline;1,2,3,4-tetrahydroquinoline;5,6,7,8-tetrahydroquinoline?
3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;ethane;isoquinoline;4-methylpyridine;4-methylpyrimidine;2-methyl-1,3,5-triazine;5-methyl-1,2,4-triazine;quinazoline;quinoxaline;1,2,3,4-tetrahydroquinoline;5,6,7,8-tetrahydroquinoline has a molecular weight of 1858.99 g/mol, XLogP of 35.24, 0 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;ethane;isoquinoline;4-methylpyridine;4-methylpyrimidine;2-methyl-1,3,5-triazine;5-methyl-1,2,4-triazine;quinazoline;quinoxaline;1,2,3,4-tetrahydroquinoline;5,6,7,8-tetrahydroquinoline is sourced from PubChem (CID 162136779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).