N-(4-methylpyrimidin-2-yl)-9-oxa-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine

C13H12N6OS — CID 56646743

IUPACN-(4-methylpyrimidin-2-yl)-9-oxa-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine
SMILESCc1ccnc(Nc2nc3c(s2)CCOc2[nH]ncc2-3)n1
InChIInChI=1S/C13H12N6OS/c1-7-2-4-14-12(16-7)18-13-17-10-8-6-15-19-11(8)20-5-3-9(10)21-13/h2,4,6H,3,5H2,1H3,(H,15,19)(H,14,16,17,18)
InChIKeyOSNGNEQAVBRZTK-UHFFFAOYSA-N
MW300.35 g/mol
LogP2.31
Rot. Bonds2

About N-(4-methylpyrimidin-2-yl)-9-oxa-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine

N-(4-methylpyrimidin-2-yl)-9-oxa-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine (PubChem CID 56646743) has the molecular formula C13H12N6OS and a molecular weight of 300.35 g/mol. Its IUPAC name is N-(4-methylpyrimidin-2-yl)-9-oxa-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine.

Molecular Properties

Compound NameN-(4-methylpyrimidin-2-yl)-9-oxa-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine
PubChem CID56646743
Molecular FormulaC13H12N6OS
Molecular Weight300.35 g/mol
Exact Mass300.08
IUPAC NameN-(4-methylpyrimidin-2-yl)-9-oxa-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine
SMILESCc1ccnc(Nc2nc3c(s2)CCOc2[nH]ncc2-3)n1
InChIInChI=1S/C13H12N6OS/c1-7-2-4-14-12(16-7)18-13-17-10-8-6-15-19-11(8)20-5-3-9(10)21-13/h2,4,6H,3,5H2,1H3,(H,15,19)(H,14,16,17,18)
InChIKeyOSNGNEQAVBRZTK-UHFFFAOYSA-N
XLogP2.31
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(9R)-9-methyl-N-(4-methylpyrimidin-2-yl)-8-oxa-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine
CID 56597579
N-(4-methylpyrimidin-2-yl)-9-(oxan-4-yl)-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine
CID 71666867
N-(4-methylpyrimidin-2-yl)-9-(oxetan-3-yl)-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine
CID 71666863
N-(4-methylpyrimidin-2-yl)spiro[8-oxa-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraene-9,1'-cyclopropane]-4-amine
CID 163708602
N-(4-methylpyrimidin-2-yl)-5-propyl-5,6-dihydro-4H-pyrazolo[4,5-e][1,3]benzothiazol-2-amine
CID 56644071
N-(4-methylpyrimidin-2-yl)-6H-pyrazolo[4,5-e][1,3]benzothiazol-2-amine
CID 56599804
9-[(2,5-dimethyl-1,3-thiazol-4-yl)methyl]-N-(4-methoxypyrimidin-2-yl)-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine
CID 71667715
9-(3,3-difluorocyclobutyl)-N-(4-methoxypyrimidin-2-yl)-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine
CID 71666575
12-[(4-methoxyphenyl)methyl]-4-[(4-methylpyrimidin-2-yl)amino]-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,10-tetraen-9-one
CID 86696984
9-[[1-(methoxymethyl)cyclopropyl]methyl]-N-(4-methoxypyrimidin-2-yl)-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine
CID 71666573
N-(5-fluoropyrimidin-2-yl)-9-[(4-methyl-2-pyridinyl)methyl]-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine
CID 56603337
9-[(3,3-difluorocyclobutyl)methyl]-N-(4-methoxypyrimidin-2-yl)-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine
CID 71666574

Frequently Asked Questions

What is the IUPAC name of N-(4-methylpyrimidin-2-yl)-9-oxa-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine?
The IUPAC name of N-(4-methylpyrimidin-2-yl)-9-oxa-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine (CID 56646743) is N-(4-methylpyrimidin-2-yl)-9-oxa-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine.
What is the SMILES notation for N-(4-methylpyrimidin-2-yl)-9-oxa-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine?
The canonical SMILES for N-(4-methylpyrimidin-2-yl)-9-oxa-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine is Cc1ccnc(Nc2nc3c(s2)CCOc2[nH]ncc2-3)n1.
What is the InChIKey of N-(4-methylpyrimidin-2-yl)-9-oxa-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine?
The InChIKey is OSNGNEQAVBRZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6OS/c1-7-2-4-14-12(16-7)18-13-17-10-8-6-15-19-11(8)20-5-3-9(10)21-13/h2,4,6H,3,5H2,1H3,(H,15,19)(H,14,16,17,18).
What are the key properties of N-(4-methylpyrimidin-2-yl)-9-oxa-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine?
N-(4-methylpyrimidin-2-yl)-9-oxa-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine has a molecular weight of 300.35 g/mol, XLogP of 2.31, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylpyrimidin-2-yl)-9-oxa-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine is sourced from PubChem (CID 56646743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).