12-chloro-10-(6-methoxypyrimidin-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene

C14H11ClN4OS — CID 102949469

IUPAC12-chloro-10-(6-methoxypyrimidin-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene
SMILESCOc1cc(-c2nc(Cl)c3c4c(sc3n2)CCC4)ncn1
InChIInChI=1S/C14H11ClN4OS/c1-20-10-5-8(16-6-17-10)13-18-12(15)11-7-3-2-4-9(7)21-14(11)19-13/h5-6H,2-4H2,1H3
InChIKeyXGNUVOUGFSIROI-UHFFFAOYSA-N
MW318.79 g/mol
LogP3.30
Rot. Bonds2

About 12-chloro-10-(6-methoxypyrimidin-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene

12-chloro-10-(6-methoxypyrimidin-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene (PubChem CID 102949469) has the molecular formula C14H11ClN4OS and a molecular weight of 318.79 g/mol. Its IUPAC name is 12-chloro-10-(6-methoxypyrimidin-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene.

Molecular Properties

Compound Name12-chloro-10-(6-methoxypyrimidin-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene
PubChem CID102949469
Molecular FormulaC14H11ClN4OS
Molecular Weight318.79 g/mol
Exact Mass318.03
IUPAC Name12-chloro-10-(6-methoxypyrimidin-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene
SMILESCOc1cc(-c2nc(Cl)c3c4c(sc3n2)CCC4)ncn1
InChIInChI=1S/C14H11ClN4OS/c1-20-10-5-8(16-6-17-10)13-18-12(15)11-7-3-2-4-9(7)21-14(11)19-13/h5-6H,2-4H2,1H3
InChIKeyXGNUVOUGFSIROI-UHFFFAOYSA-N
XLogP3.30
TPSA60.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.79
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 12-chloro-10-(6-methoxypyrimidin-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,6-dichloro-2-(6-methoxypyrimidin-4-yl)-5-propan-2-ylpyrimidine
CID 102949864
12-chloro-10-thiophen-2-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene
CID 2526639
12-chloro-10-[(4-methylphenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene
CID 63498572
4-methoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 717679
N-tert-butyl-12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-10-amine
CID 82309445
12-chloro-10-propan-2-ylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene
CID 82316421
12-chloro-N-(3-methoxypropyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-10-amine
CID 82309442
4-chloro-2-(6-methoxypyrimidin-4-yl)-6-(1-methylpyrazol-4-yl)pyrimidine
CID 106715304
2-(6-methoxypyrimidin-4-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477289
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
1-(3-chloro-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-5-yl)-N,N-dimethylmethanamine
CID 24712198
N-(12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-10-yl)-N',N'-dimethylpropane-1,3-diamine
CID 95507054

Frequently Asked Questions

What is the IUPAC name of 12-chloro-10-(6-methoxypyrimidin-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene?
The IUPAC name of 12-chloro-10-(6-methoxypyrimidin-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene (CID 102949469) is 12-chloro-10-(6-methoxypyrimidin-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene.
What is the SMILES notation for 12-chloro-10-(6-methoxypyrimidin-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene?
The canonical SMILES for 12-chloro-10-(6-methoxypyrimidin-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene is COc1cc(-c2nc(Cl)c3c4c(sc3n2)CCC4)ncn1.
What is the InChIKey of 12-chloro-10-(6-methoxypyrimidin-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene?
The InChIKey is XGNUVOUGFSIROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN4OS/c1-20-10-5-8(16-6-17-10)13-18-12(15)11-7-3-2-4-9(7)21-14(11)19-13/h5-6H,2-4H2,1H3.
What are the key properties of 12-chloro-10-(6-methoxypyrimidin-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene?
12-chloro-10-(6-methoxypyrimidin-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene has a molecular weight of 318.79 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-chloro-10-(6-methoxypyrimidin-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene is sourced from PubChem (CID 102949469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).