2-(4-aminophenyl)sulfanyl-6-chloro-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine

C14H13ClN6S — CID 87510293

IUPAC2-(4-aminophenyl)sulfanyl-6-chloro-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
SMILESCc1cc(Nc2cc(Cl)nc(Sc3ccc(N)cc3)n2)n[nH]1
InChIInChI=1S/C14H13ClN6S/c1-8-6-13(21-20-8)18-12-7-11(15)17-14(19-12)22-10-4-2-9(16)3-5-10/h2-7H,16H2,1H3,(H2,17,18,19,20,21)
InChIKeyQULYNDLNYCKPMB-UHFFFAOYSA-N
MW332.82 g/mol
LogP3.64
Rot. Bonds4

About 2-(4-aminophenyl)sulfanyl-6-chloro-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine

2-(4-aminophenyl)sulfanyl-6-chloro-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine (PubChem CID 87510293) has the molecular formula C14H13ClN6S and a molecular weight of 332.82 g/mol. Its IUPAC name is 2-(4-aminophenyl)sulfanyl-6-chloro-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-(4-aminophenyl)sulfanyl-6-chloro-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
PubChem CID87510293
Molecular FormulaC14H13ClN6S
Molecular Weight332.82 g/mol
Exact Mass332.06
IUPAC Name2-(4-aminophenyl)sulfanyl-6-chloro-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
SMILESCc1cc(Nc2cc(Cl)nc(Sc3ccc(N)cc3)n2)n[nH]1
InChIInChI=1S/C14H13ClN6S/c1-8-6-13(21-20-8)18-12-7-11(15)17-14(19-12)22-10-4-2-9(16)3-5-10/h2-7H,16H2,1H3,(H2,17,18,19,20,21)
InChIKeyQULYNDLNYCKPMB-UHFFFAOYSA-N
XLogP3.64
TPSA92.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.82
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)sulfanyl-6-chloro-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?
The IUPAC name of 2-(4-aminophenyl)sulfanyl-6-chloro-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine (CID 87510293) is 2-(4-aminophenyl)sulfanyl-6-chloro-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine.
What is the SMILES notation for 2-(4-aminophenyl)sulfanyl-6-chloro-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?
The canonical SMILES for 2-(4-aminophenyl)sulfanyl-6-chloro-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine is Cc1cc(Nc2cc(Cl)nc(Sc3ccc(N)cc3)n2)n[nH]1.
What is the InChIKey of 2-(4-aminophenyl)sulfanyl-6-chloro-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?
The InChIKey is QULYNDLNYCKPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN6S/c1-8-6-13(21-20-8)18-12-7-11(15)17-14(19-12)22-10-4-2-9(16)3-5-10/h2-7H,16H2,1H3,(H2,17,18,19,20,21).
What are the key properties of 2-(4-aminophenyl)sulfanyl-6-chloro-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?
2-(4-aminophenyl)sulfanyl-6-chloro-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine has a molecular weight of 332.82 g/mol, XLogP of 3.64, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)sulfanyl-6-chloro-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine is sourced from PubChem (CID 87510293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).