2-(4-methoxyphenyl)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

C18H19N3OS — CID 3333593

IUPAC2-(4-methoxyphenyl)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESCOc1ccc(-c2nc(N)c3c4c(sc3n2)CCC(C)C4)cc1
InChIInChI=1S/C18H19N3OS/c1-10-3-8-14-13(9-10)15-16(19)20-17(21-18(15)23-14)11-4-6-12(22-2)7-5-11/h4-7,10H,3,8-9H2,1-2H3,(H2,19,20,21)
InChIKeyVSBYZMZUBFJLAP-UHFFFAOYSA-N
MW325.44 g/mol
LogP4.07
Rot. Bonds2

About 2-(4-methoxyphenyl)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

2-(4-methoxyphenyl)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 3333593) has the molecular formula C18H19N3OS and a molecular weight of 325.44 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
PubChem CID3333593
Molecular FormulaC18H19N3OS
Molecular Weight325.44 g/mol
Exact Mass325.12
IUPAC Name2-(4-methoxyphenyl)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESCOc1ccc(-c2nc(N)c3c4c(sc3n2)CCC(C)C4)cc1
InChIInChI=1S/C18H19N3OS/c1-10-3-8-14-13(9-10)15-16(19)20-17(21-18(15)23-14)11-4-6-12(22-2)7-5-11/h4-7,10H,3,8-9H2,1-2H3,(H2,19,20,21)
InChIKeyVSBYZMZUBFJLAP-UHFFFAOYSA-N
XLogP4.07
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(4-methoxyphenyl)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine with MolForge

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Related Compounds

10-(4-methoxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 61026330
2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 18287292
(6S)-2-ethylsulfanyl-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 7338372
2-(4-methoxyphenyl)-7-methyl-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine
CID 43029644
(6S)-2-benzylsulfanyl-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 911977
6-methyl-2-(2-methylprop-2-enylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 3738335
2-ethylsulfanyl-3-(4-methoxyphenyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3765559
(7S)-N-(4-methoxyphenyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 727499
2-N-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-diamine
CID 15644255
(14S)-5-(3,4-dimethoxyphenyl)-14-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 41062185
6-ethyl-2-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 63614813
4-(3-methoxyphenyl)-13-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 19334746

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 2-(4-methoxyphenyl)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (CID 3333593) is 2-(4-methoxyphenyl)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 2-(4-methoxyphenyl)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 2-(4-methoxyphenyl)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is COc1ccc(-c2nc(N)c3c4c(sc3n2)CCC(C)C4)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The InChIKey is VSBYZMZUBFJLAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3OS/c1-10-3-8-14-13(9-10)15-16(19)20-17(21-18(15)23-14)11-4-6-12(22-2)7-5-11/h4-7,10H,3,8-9H2,1-2H3,(H2,19,20,21).
What are the key properties of 2-(4-methoxyphenyl)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
2-(4-methoxyphenyl)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 325.44 g/mol, XLogP of 4.07, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 3333593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).