N-[(2-chloro-6-phenyl-4-pyridinyl)methyl]-2-methylsulfanylpyrimidin-4-amine

C17H15ClN4S — CID 91189502

IUPACN-[(2-chloro-6-phenyl-4-pyridinyl)methyl]-2-methylsulfanylpyrimidin-4-amine
SMILESCSc1nccc(NCc2cc(Cl)nc(-c3ccccc3)c2)n1
InChIInChI=1S/C17H15ClN4S/c1-23-17-19-8-7-16(22-17)20-11-12-9-14(21-15(18)10-12)13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,19,20,22)
InChIKeyKBXBZGHVULJWGY-UHFFFAOYSA-N
MW342.86 g/mol
LogP4.53
Rot. Bonds5

About N-[(2-chloro-6-phenyl-4-pyridinyl)methyl]-2-methylsulfanylpyrimidin-4-amine

N-[(2-chloro-6-phenyl-4-pyridinyl)methyl]-2-methylsulfanylpyrimidin-4-amine (PubChem CID 91189502) has the molecular formula C17H15ClN4S and a molecular weight of 342.86 g/mol. Its IUPAC name is N-[(2-chloro-6-phenyl-4-pyridinyl)methyl]-2-methylsulfanylpyrimidin-4-amine.

Molecular Properties

Compound NameN-[(2-chloro-6-phenyl-4-pyridinyl)methyl]-2-methylsulfanylpyrimidin-4-amine
PubChem CID91189502
Molecular FormulaC17H15ClN4S
Molecular Weight342.86 g/mol
Exact Mass342.07
IUPAC NameN-[(2-chloro-6-phenyl-4-pyridinyl)methyl]-2-methylsulfanylpyrimidin-4-amine
SMILESCSc1nccc(NCc2cc(Cl)nc(-c3ccccc3)c2)n1
InChIInChI=1S/C17H15ClN4S/c1-23-17-19-8-7-16(22-17)20-11-12-9-14(21-15(18)10-12)13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,19,20,22)
InChIKeyKBXBZGHVULJWGY-UHFFFAOYSA-N
XLogP4.53
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.86
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-phenyl-4-pyridinyl)methyl]-2-methylsulfanylpyrimidin-4-amine?
The IUPAC name of N-[(2-chloro-6-phenyl-4-pyridinyl)methyl]-2-methylsulfanylpyrimidin-4-amine (CID 91189502) is N-[(2-chloro-6-phenyl-4-pyridinyl)methyl]-2-methylsulfanylpyrimidin-4-amine.
What is the SMILES notation for N-[(2-chloro-6-phenyl-4-pyridinyl)methyl]-2-methylsulfanylpyrimidin-4-amine?
The canonical SMILES for N-[(2-chloro-6-phenyl-4-pyridinyl)methyl]-2-methylsulfanylpyrimidin-4-amine is CSc1nccc(NCc2cc(Cl)nc(-c3ccccc3)c2)n1.
What is the InChIKey of N-[(2-chloro-6-phenyl-4-pyridinyl)methyl]-2-methylsulfanylpyrimidin-4-amine?
The InChIKey is KBXBZGHVULJWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4S/c1-23-17-19-8-7-16(22-17)20-11-12-9-14(21-15(18)10-12)13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,19,20,22).
What are the key properties of N-[(2-chloro-6-phenyl-4-pyridinyl)methyl]-2-methylsulfanylpyrimidin-4-amine?
N-[(2-chloro-6-phenyl-4-pyridinyl)methyl]-2-methylsulfanylpyrimidin-4-amine has a molecular weight of 342.86 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-phenyl-4-pyridinyl)methyl]-2-methylsulfanylpyrimidin-4-amine is sourced from PubChem (CID 91189502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).