N-benzyl-6-[(4-chlorophenyl)sulfanylmethyl]-2-pyridin-3-ylpyrimidin-4-amine

C23H19ClN4S — CID 2767418

IUPACN-benzyl-6-[(4-chlorophenyl)sulfanylmethyl]-2-pyridin-3-ylpyrimidin-4-amine
SMILESClc1ccc(SCc2cc(NCc3ccccc3)nc(-c3cccnc3)n2)cc1
InChIInChI=1S/C23H19ClN4S/c24-19-8-10-21(11-9-19)29-16-20-13-22(26-14-17-5-2-1-3-6-17)28-23(27-20)18-7-4-12-25-15-18/h1-13,15H,14,16H2,(H,26,27,28)
InChIKeyAVMUZWAXZHCGKL-UHFFFAOYSA-N
MW418.95 g/mol
LogP6.10
Rot. Bonds7

About N-benzyl-6-[(4-chlorophenyl)sulfanylmethyl]-2-pyridin-3-ylpyrimidin-4-amine

N-benzyl-6-[(4-chlorophenyl)sulfanylmethyl]-2-pyridin-3-ylpyrimidin-4-amine (PubChem CID 2767418) has the molecular formula C23H19ClN4S and a molecular weight of 418.95 g/mol. Its IUPAC name is N-benzyl-6-[(4-chlorophenyl)sulfanylmethyl]-2-pyridin-3-ylpyrimidin-4-amine.

Molecular Properties

Compound NameN-benzyl-6-[(4-chlorophenyl)sulfanylmethyl]-2-pyridin-3-ylpyrimidin-4-amine
PubChem CID2767418
Molecular FormulaC23H19ClN4S
Molecular Weight418.95 g/mol
Exact Mass418.10
IUPAC NameN-benzyl-6-[(4-chlorophenyl)sulfanylmethyl]-2-pyridin-3-ylpyrimidin-4-amine
SMILESClc1ccc(SCc2cc(NCc3ccccc3)nc(-c3cccnc3)n2)cc1
InChIInChI=1S/C23H19ClN4S/c24-19-8-10-21(11-9-19)29-16-20-13-22(26-14-17-5-2-1-3-6-17)28-23(27-20)18-7-4-12-25-15-18/h1-13,15H,14,16H2,(H,26,27,28)
InChIKeyAVMUZWAXZHCGKL-UHFFFAOYSA-N
XLogP6.10
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.95
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-6-[(4-chlorophenyl)sulfanylmethyl]-2-pyridin-3-ylpyrimidin-4-amine?
The IUPAC name of N-benzyl-6-[(4-chlorophenyl)sulfanylmethyl]-2-pyridin-3-ylpyrimidin-4-amine (CID 2767418) is N-benzyl-6-[(4-chlorophenyl)sulfanylmethyl]-2-pyridin-3-ylpyrimidin-4-amine.
What is the SMILES notation for N-benzyl-6-[(4-chlorophenyl)sulfanylmethyl]-2-pyridin-3-ylpyrimidin-4-amine?
The canonical SMILES for N-benzyl-6-[(4-chlorophenyl)sulfanylmethyl]-2-pyridin-3-ylpyrimidin-4-amine is Clc1ccc(SCc2cc(NCc3ccccc3)nc(-c3cccnc3)n2)cc1.
What is the InChIKey of N-benzyl-6-[(4-chlorophenyl)sulfanylmethyl]-2-pyridin-3-ylpyrimidin-4-amine?
The InChIKey is AVMUZWAXZHCGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4S/c24-19-8-10-21(11-9-19)29-16-20-13-22(26-14-17-5-2-1-3-6-17)28-23(27-20)18-7-4-12-25-15-18/h1-13,15H,14,16H2,(H,26,27,28).
What are the key properties of N-benzyl-6-[(4-chlorophenyl)sulfanylmethyl]-2-pyridin-3-ylpyrimidin-4-amine?
N-benzyl-6-[(4-chlorophenyl)sulfanylmethyl]-2-pyridin-3-ylpyrimidin-4-amine has a molecular weight of 418.95 g/mol, XLogP of 6.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-6-[(4-chlorophenyl)sulfanylmethyl]-2-pyridin-3-ylpyrimidin-4-amine is sourced from PubChem (CID 2767418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).