5-chloro-6-phenylsulfanylquinazoline-2,4-diamine

C14H11ClN4S — CID 627453

IUPAC5-chloro-6-phenylsulfanylquinazoline-2,4-diamine
SMILESNc1nc(N)c2c(Cl)c(Sc3ccccc3)ccc2n1
InChIInChI=1S/C14H11ClN4S/c15-12-10(20-8-4-2-1-3-5-8)7-6-9-11(12)13(16)19-14(17)18-9/h1-7H,(H4,16,17,18,19)
InChIKeyFOTWDCVGXXMRFG-UHFFFAOYSA-N
MW302.79 g/mol
LogP3.60
Rot. Bonds2

About 5-chloro-6-phenylsulfanylquinazoline-2,4-diamine

5-chloro-6-phenylsulfanylquinazoline-2,4-diamine (PubChem CID 627453) has the molecular formula C14H11ClN4S and a molecular weight of 302.79 g/mol. Its IUPAC name is 5-chloro-6-phenylsulfanylquinazoline-2,4-diamine.

Molecular Properties

Compound Name5-chloro-6-phenylsulfanylquinazoline-2,4-diamine
PubChem CID627453
Molecular FormulaC14H11ClN4S
Molecular Weight302.79 g/mol
Exact Mass302.04
IUPAC Name5-chloro-6-phenylsulfanylquinazoline-2,4-diamine
SMILESNc1nc(N)c2c(Cl)c(Sc3ccccc3)ccc2n1
InChIInChI=1S/C14H11ClN4S/c15-12-10(20-8-4-2-1-3-5-8)7-6-9-11(12)13(16)19-14(17)18-9/h1-7H,(H4,16,17,18,19)
InChIKeyFOTWDCVGXXMRFG-UHFFFAOYSA-N
XLogP3.60
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.79
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-phenylsulfanylquinazoline-2,4-diamine?
The IUPAC name of 5-chloro-6-phenylsulfanylquinazoline-2,4-diamine (CID 627453) is 5-chloro-6-phenylsulfanylquinazoline-2,4-diamine.
What is the SMILES notation for 5-chloro-6-phenylsulfanylquinazoline-2,4-diamine?
The canonical SMILES for 5-chloro-6-phenylsulfanylquinazoline-2,4-diamine is Nc1nc(N)c2c(Cl)c(Sc3ccccc3)ccc2n1.
What is the InChIKey of 5-chloro-6-phenylsulfanylquinazoline-2,4-diamine?
The InChIKey is FOTWDCVGXXMRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN4S/c15-12-10(20-8-4-2-1-3-5-8)7-6-9-11(12)13(16)19-14(17)18-9/h1-7H,(H4,16,17,18,19).
What are the key properties of 5-chloro-6-phenylsulfanylquinazoline-2,4-diamine?
5-chloro-6-phenylsulfanylquinazoline-2,4-diamine has a molecular weight of 302.79 g/mol, XLogP of 3.60, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-phenylsulfanylquinazoline-2,4-diamine is sourced from PubChem (CID 627453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).