2-(2-chloroquinazolin-4-yl)sulfanylpyrimidine-4,6-diamine

C12H9ClN6S — CID 62477361

IUPAC2-(2-chloroquinazolin-4-yl)sulfanylpyrimidine-4,6-diamine
SMILESNc1cc(N)nc(Sc2nc(Cl)nc3ccccc23)n1
InChIInChI=1S/C12H9ClN6S/c13-11-16-7-4-2-1-3-6(7)10(19-11)20-12-17-8(14)5-9(15)18-12/h1-5H,(H4,14,15,17,18)
InChIKeyYVXHSIRFVZLJIL-UHFFFAOYSA-N
MW304.77 g/mol
LogP2.39
Rot. Bonds2

About 2-(2-chloroquinazolin-4-yl)sulfanylpyrimidine-4,6-diamine

2-(2-chloroquinazolin-4-yl)sulfanylpyrimidine-4,6-diamine (PubChem CID 62477361) has the molecular formula C12H9ClN6S and a molecular weight of 304.77 g/mol. Its IUPAC name is 2-(2-chloroquinazolin-4-yl)sulfanylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-(2-chloroquinazolin-4-yl)sulfanylpyrimidine-4,6-diamine
PubChem CID62477361
Molecular FormulaC12H9ClN6S
Molecular Weight304.77 g/mol
Exact Mass304.03
IUPAC Name2-(2-chloroquinazolin-4-yl)sulfanylpyrimidine-4,6-diamine
SMILESNc1cc(N)nc(Sc2nc(Cl)nc3ccccc23)n1
InChIInChI=1S/C12H9ClN6S/c13-11-16-7-4-2-1-3-6(7)10(19-11)20-12-17-8(14)5-9(15)18-12/h1-5H,(H4,14,15,17,18)
InChIKeyYVXHSIRFVZLJIL-UHFFFAOYSA-N
XLogP2.39
TPSA103.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.77
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroquinazolin-4-yl)sulfanylpyrimidine-4,6-diamine?
The IUPAC name of 2-(2-chloroquinazolin-4-yl)sulfanylpyrimidine-4,6-diamine (CID 62477361) is 2-(2-chloroquinazolin-4-yl)sulfanylpyrimidine-4,6-diamine.
What is the SMILES notation for 2-(2-chloroquinazolin-4-yl)sulfanylpyrimidine-4,6-diamine?
The canonical SMILES for 2-(2-chloroquinazolin-4-yl)sulfanylpyrimidine-4,6-diamine is Nc1cc(N)nc(Sc2nc(Cl)nc3ccccc23)n1.
What is the InChIKey of 2-(2-chloroquinazolin-4-yl)sulfanylpyrimidine-4,6-diamine?
The InChIKey is YVXHSIRFVZLJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN6S/c13-11-16-7-4-2-1-3-6(7)10(19-11)20-12-17-8(14)5-9(15)18-12/h1-5H,(H4,14,15,17,18).
What are the key properties of 2-(2-chloroquinazolin-4-yl)sulfanylpyrimidine-4,6-diamine?
2-(2-chloroquinazolin-4-yl)sulfanylpyrimidine-4,6-diamine has a molecular weight of 304.77 g/mol, XLogP of 2.39, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroquinazolin-4-yl)sulfanylpyrimidine-4,6-diamine is sourced from PubChem (CID 62477361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).