2-[(4-chlorophenyl)methyl]-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine

C13H12ClN3S — CID 83191581

IUPAC2-[(4-chlorophenyl)methyl]-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine
SMILESNc1nc(Cc2ccc(Cl)cc2)nc2c1CSC2
InChIInChI=1S/C13H12ClN3S/c14-9-3-1-8(2-4-9)5-12-16-11-7-18-6-10(11)13(15)17-12/h1-4H,5-7H2,(H2,15,16,17)
InChIKeyLRTGQXNFQKXHOO-UHFFFAOYSA-N
MW277.78 g/mol
LogP3.05
Rot. Bonds2

About 2-[(4-chlorophenyl)methyl]-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine

2-[(4-chlorophenyl)methyl]-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine (PubChem CID 83191581) has the molecular formula C13H12ClN3S and a molecular weight of 277.78 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine
PubChem CID83191581
Molecular FormulaC13H12ClN3S
Molecular Weight277.78 g/mol
Exact Mass277.04
IUPAC Name2-[(4-chlorophenyl)methyl]-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine
SMILESNc1nc(Cc2ccc(Cl)cc2)nc2c1CSC2
InChIInChI=1S/C13H12ClN3S/c14-9-3-1-8(2-4-9)5-12-16-11-7-18-6-10(11)13(15)17-12/h1-4H,5-7H2,(H2,15,16,17)
InChIKeyLRTGQXNFQKXHOO-UHFFFAOYSA-N
XLogP3.05
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.78
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine (CID 83191581) is 2-[(4-chlorophenyl)methyl]-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine is Nc1nc(Cc2ccc(Cl)cc2)nc2c1CSC2.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine?
The InChIKey is LRTGQXNFQKXHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3S/c14-9-3-1-8(2-4-9)5-12-16-11-7-18-6-10(11)13(15)17-12/h1-4H,5-7H2,(H2,15,16,17).
What are the key properties of 2-[(4-chlorophenyl)methyl]-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine?
2-[(4-chlorophenyl)methyl]-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine has a molecular weight of 277.78 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 83191581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).