6-[(4-chlorophenyl)sulfanylmethyl]-N-[(2-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine

C20H20ClN3OS — CID 1476645

IUPAC6-[(4-chlorophenyl)sulfanylmethyl]-N-[(2-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine
SMILESCOc1ccccc1CNc1cc(CSc2ccc(Cl)cc2)nc(C)n1
InChIInChI=1S/C20H20ClN3OS/c1-14-23-17(13-26-18-9-7-16(21)8-10-18)11-20(24-14)22-12-15-5-3-4-6-19(15)25-2/h3-11H,12-13H2,1-2H3,(H,22,23,24)
InChIKeyBBGKPWLXJBFAPJ-UHFFFAOYSA-N
MW385.92 g/mol
LogP5.35
Rot. Bonds7

About 6-[(4-chlorophenyl)sulfanylmethyl]-N-[(2-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine

6-[(4-chlorophenyl)sulfanylmethyl]-N-[(2-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine (PubChem CID 1476645) has the molecular formula C20H20ClN3OS and a molecular weight of 385.92 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)sulfanylmethyl]-N-[(2-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine.

Molecular Properties

Compound Name6-[(4-chlorophenyl)sulfanylmethyl]-N-[(2-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine
PubChem CID1476645
Molecular FormulaC20H20ClN3OS
Molecular Weight385.92 g/mol
Exact Mass385.10
IUPAC Name6-[(4-chlorophenyl)sulfanylmethyl]-N-[(2-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine
SMILESCOc1ccccc1CNc1cc(CSc2ccc(Cl)cc2)nc(C)n1
InChIInChI=1S/C20H20ClN3OS/c1-14-23-17(13-26-18-9-7-16(21)8-10-18)11-20(24-14)22-12-15-5-3-4-6-19(15)25-2/h3-11H,12-13H2,1-2H3,(H,22,23,24)
InChIKeyBBGKPWLXJBFAPJ-UHFFFAOYSA-N
XLogP5.35
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.92
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)sulfanylmethyl]-N-[(2-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine?
The IUPAC name of 6-[(4-chlorophenyl)sulfanylmethyl]-N-[(2-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine (CID 1476645) is 6-[(4-chlorophenyl)sulfanylmethyl]-N-[(2-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine.
What is the SMILES notation for 6-[(4-chlorophenyl)sulfanylmethyl]-N-[(2-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine?
The canonical SMILES for 6-[(4-chlorophenyl)sulfanylmethyl]-N-[(2-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine is COc1ccccc1CNc1cc(CSc2ccc(Cl)cc2)nc(C)n1.
What is the InChIKey of 6-[(4-chlorophenyl)sulfanylmethyl]-N-[(2-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine?
The InChIKey is BBGKPWLXJBFAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3OS/c1-14-23-17(13-26-18-9-7-16(21)8-10-18)11-20(24-14)22-12-15-5-3-4-6-19(15)25-2/h3-11H,12-13H2,1-2H3,(H,22,23,24).
What are the key properties of 6-[(4-chlorophenyl)sulfanylmethyl]-N-[(2-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine?
6-[(4-chlorophenyl)sulfanylmethyl]-N-[(2-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine has a molecular weight of 385.92 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenyl)sulfanylmethyl]-N-[(2-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine is sourced from PubChem (CID 1476645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).