4-chloro-5-methyl-N-(3-pyrrolidin-1-ylsulfanylphenyl)pyrimidin-2-amine

C15H17ClN4S — CID 166899433

IUPAC4-chloro-5-methyl-N-(3-pyrrolidin-1-ylsulfanylphenyl)pyrimidin-2-amine
SMILESCc1cnc(Nc2cccc(SN3CCCC3)c2)nc1Cl
InChIInChI=1S/C15H17ClN4S/c1-11-10-17-15(19-14(11)16)18-12-5-4-6-13(9-12)21-20-7-2-3-8-20/h4-6,9-10H,2-3,7-8H2,1H3,(H,17,18,19)
InChIKeyJZGPMKCFEABQHD-UHFFFAOYSA-N
MW320.85 g/mol
LogP4.28
Rot. Bonds4

About 4-chloro-5-methyl-N-(3-pyrrolidin-1-ylsulfanylphenyl)pyrimidin-2-amine

4-chloro-5-methyl-N-(3-pyrrolidin-1-ylsulfanylphenyl)pyrimidin-2-amine (PubChem CID 166899433) has the molecular formula C15H17ClN4S and a molecular weight of 320.85 g/mol. Its IUPAC name is 4-chloro-5-methyl-N-(3-pyrrolidin-1-ylsulfanylphenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-chloro-5-methyl-N-(3-pyrrolidin-1-ylsulfanylphenyl)pyrimidin-2-amine
PubChem CID166899433
Molecular FormulaC15H17ClN4S
Molecular Weight320.85 g/mol
Exact Mass320.09
IUPAC Name4-chloro-5-methyl-N-(3-pyrrolidin-1-ylsulfanylphenyl)pyrimidin-2-amine
SMILESCc1cnc(Nc2cccc(SN3CCCC3)c2)nc1Cl
InChIInChI=1S/C15H17ClN4S/c1-11-10-17-15(19-14(11)16)18-12-5-4-6-13(9-12)21-20-7-2-3-8-20/h4-6,9-10H,2-3,7-8H2,1H3,(H,17,18,19)
InChIKeyJZGPMKCFEABQHD-UHFFFAOYSA-N
XLogP4.28
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.85
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-methyl-N-(3-pyrrolidin-1-ylsulfanylphenyl)pyrimidin-2-amine?
The IUPAC name of 4-chloro-5-methyl-N-(3-pyrrolidin-1-ylsulfanylphenyl)pyrimidin-2-amine (CID 166899433) is 4-chloro-5-methyl-N-(3-pyrrolidin-1-ylsulfanylphenyl)pyrimidin-2-amine.
What is the SMILES notation for 4-chloro-5-methyl-N-(3-pyrrolidin-1-ylsulfanylphenyl)pyrimidin-2-amine?
The canonical SMILES for 4-chloro-5-methyl-N-(3-pyrrolidin-1-ylsulfanylphenyl)pyrimidin-2-amine is Cc1cnc(Nc2cccc(SN3CCCC3)c2)nc1Cl.
What is the InChIKey of 4-chloro-5-methyl-N-(3-pyrrolidin-1-ylsulfanylphenyl)pyrimidin-2-amine?
The InChIKey is JZGPMKCFEABQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4S/c1-11-10-17-15(19-14(11)16)18-12-5-4-6-13(9-12)21-20-7-2-3-8-20/h4-6,9-10H,2-3,7-8H2,1H3,(H,17,18,19).
What are the key properties of 4-chloro-5-methyl-N-(3-pyrrolidin-1-ylsulfanylphenyl)pyrimidin-2-amine?
4-chloro-5-methyl-N-(3-pyrrolidin-1-ylsulfanylphenyl)pyrimidin-2-amine has a molecular weight of 320.85 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-methyl-N-(3-pyrrolidin-1-ylsulfanylphenyl)pyrimidin-2-amine is sourced from PubChem (CID 166899433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).