4-chloro-2-[(3-methylphenyl)methyl]-5,7-dihydrothieno[3,4-d]pyrimidine

C14H13ClN2S — CID 83196977

IUPAC4-chloro-2-[(3-methylphenyl)methyl]-5,7-dihydrothieno[3,4-d]pyrimidine
SMILESCc1cccc(Cc2nc(Cl)c3c(n2)CSC3)c1
InChIInChI=1S/C14H13ClN2S/c1-9-3-2-4-10(5-9)6-13-16-12-8-18-7-11(12)14(15)17-13/h2-5H,6-8H2,1H3
InChIKeyYVJXSFKBGSLPCL-UHFFFAOYSA-N
MW276.79 g/mol
LogP3.78
Rot. Bonds2

About 4-chloro-2-[(3-methylphenyl)methyl]-5,7-dihydrothieno[3,4-d]pyrimidine

4-chloro-2-[(3-methylphenyl)methyl]-5,7-dihydrothieno[3,4-d]pyrimidine (PubChem CID 83196977) has the molecular formula C14H13ClN2S and a molecular weight of 276.79 g/mol. Its IUPAC name is 4-chloro-2-[(3-methylphenyl)methyl]-5,7-dihydrothieno[3,4-d]pyrimidine.

Molecular Properties

Compound Name4-chloro-2-[(3-methylphenyl)methyl]-5,7-dihydrothieno[3,4-d]pyrimidine
PubChem CID83196977
Molecular FormulaC14H13ClN2S
Molecular Weight276.79 g/mol
Exact Mass276.05
IUPAC Name4-chloro-2-[(3-methylphenyl)methyl]-5,7-dihydrothieno[3,4-d]pyrimidine
SMILESCc1cccc(Cc2nc(Cl)c3c(n2)CSC3)c1
InChIInChI=1S/C14H13ClN2S/c1-9-3-2-4-10(5-9)6-13-16-12-8-18-7-11(12)14(15)17-13/h2-5H,6-8H2,1H3
InChIKeyYVJXSFKBGSLPCL-UHFFFAOYSA-N
XLogP3.78
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.79
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-ethyl-2-[(3-methylphenyl)methyl]-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine
CID 83191304
3-chloro-2-[(3-methylphenyl)methyl]-4,6-dihydrothieno[3,4-c]pyrazole
CID 83192577
2-[(3-bromophenyl)methyl]-N-ethyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine
CID 83190335
4-chloro-6-cyclopropyl-5-iodo-2-[(3-methylphenyl)methyl]pyrimidine
CID 66292286
4-chloro-2-[(3,4-dimethylphenyl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine
CID 55131237
N-methyl-2-[(3-methylphenyl)methyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-amine
CID 106472106
N-ethyl-2-[(3-methoxyphenyl)methyl]-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine
CID 83193116
4-chloro-2-[(3,5-dimethylphenyl)methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine
CID 63405761
4-chloro-6-ethoxy-2-[(3-methylphenyl)methyl]pyrimidine
CID 82169566
4-chloro-2-(3-methylbutyl)-5,7-dihydrothieno[3,4-d]pyrimidine
CID 83196343
4-chloro-2-(methylsulfonylmethyl)-5,7-dihydrothieno[3,4-d]pyrimidine
CID 83196980
2-[(3-bromophenyl)methyl]-4-chloro-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine
CID 106470645

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(3-methylphenyl)methyl]-5,7-dihydrothieno[3,4-d]pyrimidine?
The IUPAC name of 4-chloro-2-[(3-methylphenyl)methyl]-5,7-dihydrothieno[3,4-d]pyrimidine (CID 83196977) is 4-chloro-2-[(3-methylphenyl)methyl]-5,7-dihydrothieno[3,4-d]pyrimidine.
What is the SMILES notation for 4-chloro-2-[(3-methylphenyl)methyl]-5,7-dihydrothieno[3,4-d]pyrimidine?
The canonical SMILES for 4-chloro-2-[(3-methylphenyl)methyl]-5,7-dihydrothieno[3,4-d]pyrimidine is Cc1cccc(Cc2nc(Cl)c3c(n2)CSC3)c1.
What is the InChIKey of 4-chloro-2-[(3-methylphenyl)methyl]-5,7-dihydrothieno[3,4-d]pyrimidine?
The InChIKey is YVJXSFKBGSLPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2S/c1-9-3-2-4-10(5-9)6-13-16-12-8-18-7-11(12)14(15)17-13/h2-5H,6-8H2,1H3.
What are the key properties of 4-chloro-2-[(3-methylphenyl)methyl]-5,7-dihydrothieno[3,4-d]pyrimidine?
4-chloro-2-[(3-methylphenyl)methyl]-5,7-dihydrothieno[3,4-d]pyrimidine has a molecular weight of 276.79 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(3-methylphenyl)methyl]-5,7-dihydrothieno[3,4-d]pyrimidine is sourced from PubChem (CID 83196977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).