7,7-dimethyl-2-phenyl-1-(pyridin-3-ylmethyl)-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione

C21H21N3OS — CID 2008904

IUPAC7,7-dimethyl-2-phenyl-1-(pyridin-3-ylmethyl)-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione
SMILESCC1(C)Cc2c(c(=S)nc(-c3ccccc3)n2Cc2cccnc2)CO1
InChIInChI=1S/C21H21N3OS/c1-21(2)11-18-17(14-25-21)20(26)23-19(16-8-4-3-5-9-16)24(18)13-15-7-6-10-22-12-15/h3-10,12H,11,13-14H2,1-2H3
InChIKeyUYRSQSAGKUOXRO-UHFFFAOYSA-N
MW363.49 g/mol
LogP4.57
Rot. Bonds3

About 7,7-dimethyl-2-phenyl-1-(pyridin-3-ylmethyl)-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione

7,7-dimethyl-2-phenyl-1-(pyridin-3-ylmethyl)-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione (PubChem CID 2008904) has the molecular formula C21H21N3OS and a molecular weight of 363.49 g/mol. Its IUPAC name is 7,7-dimethyl-2-phenyl-1-(pyridin-3-ylmethyl)-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione.

Molecular Properties

Compound Name7,7-dimethyl-2-phenyl-1-(pyridin-3-ylmethyl)-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione
PubChem CID2008904
Molecular FormulaC21H21N3OS
Molecular Weight363.49 g/mol
Exact Mass363.14
IUPAC Name7,7-dimethyl-2-phenyl-1-(pyridin-3-ylmethyl)-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione
SMILESCC1(C)Cc2c(c(=S)nc(-c3ccccc3)n2Cc2cccnc2)CO1
InChIInChI=1S/C21H21N3OS/c1-21(2)11-18-17(14-25-21)20(26)23-19(16-8-4-3-5-9-16)24(18)13-15-7-6-10-22-12-15/h3-10,12H,11,13-14H2,1-2H3
InChIKeyUYRSQSAGKUOXRO-UHFFFAOYSA-N
XLogP4.57
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.49
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-(7,7-dimethyl-2-phenyl-4-sulfanylidene-5,8-dihydropyrano[4,3-d]pyrimidin-1-yl)hexanoic acid
CID 4900845
6,6-dimethyl-2-phenyl-1-(pyridin-3-ylmethyl)-5,7-dihydroindol-4-one
CID 50741940
6-anilino-2-phenyl-3-(pyridin-3-ylmethyl)pyrimidin-4-one
CID 139798980
2-phenyl-1-(pyridin-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-thione
CID 940591
3-benzyl-2-phenylpyrido[4,3-d]pyrimidin-4-one
CID 134850585
2-phenyl-1-(3-phenylpropyl)-5,6,7,8-tetrahydroquinazoline-4-thione
CID 992621
3-methyl-7-(pyridin-3-ylmethyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene
CID 134794148
2-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydroquinazoline-4-thione
CID 23917722
1-methyl-9-(pyridin-3-ylmethyl)pyrido[3,4-b]indole
CID 156780758
1-ethyl-3-methyl-6-(pyridin-3-ylmethyl)-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79305870
1-(pyridin-3-ylmethyl)-2-(pyrrolidin-1-ylmethyl)benzimidazole
CID 59172151
4-tert-butyl-3-(pyridin-3-ylmethyl)-1H-imidazole-2-thione
CID 81339422

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-2-phenyl-1-(pyridin-3-ylmethyl)-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione?
The IUPAC name of 7,7-dimethyl-2-phenyl-1-(pyridin-3-ylmethyl)-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione (CID 2008904) is 7,7-dimethyl-2-phenyl-1-(pyridin-3-ylmethyl)-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione.
What is the SMILES notation for 7,7-dimethyl-2-phenyl-1-(pyridin-3-ylmethyl)-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione?
The canonical SMILES for 7,7-dimethyl-2-phenyl-1-(pyridin-3-ylmethyl)-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione is CC1(C)Cc2c(c(=S)nc(-c3ccccc3)n2Cc2cccnc2)CO1.
What is the InChIKey of 7,7-dimethyl-2-phenyl-1-(pyridin-3-ylmethyl)-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione?
The InChIKey is UYRSQSAGKUOXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3OS/c1-21(2)11-18-17(14-25-21)20(26)23-19(16-8-4-3-5-9-16)24(18)13-15-7-6-10-22-12-15/h3-10,12H,11,13-14H2,1-2H3.
What are the key properties of 7,7-dimethyl-2-phenyl-1-(pyridin-3-ylmethyl)-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione?
7,7-dimethyl-2-phenyl-1-(pyridin-3-ylmethyl)-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione has a molecular weight of 363.49 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-2-phenyl-1-(pyridin-3-ylmethyl)-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione is sourced from PubChem (CID 2008904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).