N-[2,6-bis(4-methylsulfanylphenyl)pyrimidin-4-yl]acetamide

C20H19N3OS2 — CID 50940949

IUPACN-[2,6-bis(4-methylsulfanylphenyl)pyrimidin-4-yl]acetamide
SMILESCSc1ccc(-c2cc(NC(C)=O)nc(-c3ccc(SC)cc3)n2)cc1
InChIInChI=1S/C20H19N3OS2/c1-13(24)21-19-12-18(14-4-8-16(25-2)9-5-14)22-20(23-19)15-6-10-17(26-3)11-7-15/h4-12H,1-3H3,(H,21,22,23,24)
InChIKeyIHOJPHVYVFXUNM-UHFFFAOYSA-N
MW381.53 g/mol
LogP5.21
Rot. Bonds5

About N-[2,6-bis(4-methylsulfanylphenyl)pyrimidin-4-yl]acetamide

N-[2,6-bis(4-methylsulfanylphenyl)pyrimidin-4-yl]acetamide (PubChem CID 50940949) has the molecular formula C20H19N3OS2 and a molecular weight of 381.53 g/mol. Its IUPAC name is N-[2,6-bis(4-methylsulfanylphenyl)pyrimidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[2,6-bis(4-methylsulfanylphenyl)pyrimidin-4-yl]acetamide
PubChem CID50940949
Molecular FormulaC20H19N3OS2
Molecular Weight381.53 g/mol
Exact Mass381.10
IUPAC NameN-[2,6-bis(4-methylsulfanylphenyl)pyrimidin-4-yl]acetamide
SMILESCSc1ccc(-c2cc(NC(C)=O)nc(-c3ccc(SC)cc3)n2)cc1
InChIInChI=1S/C20H19N3OS2/c1-13(24)21-19-12-18(14-4-8-16(25-2)9-5-14)22-20(23-19)15-6-10-17(26-3)11-7-15/h4-12H,1-3H3,(H,21,22,23,24)
InChIKeyIHOJPHVYVFXUNM-UHFFFAOYSA-N
XLogP5.21
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.53
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2,6-bis(4-methylsulfanylphenyl)pyrimidin-4-yl]acetamide?
The IUPAC name of N-[2,6-bis(4-methylsulfanylphenyl)pyrimidin-4-yl]acetamide (CID 50940949) is N-[2,6-bis(4-methylsulfanylphenyl)pyrimidin-4-yl]acetamide.
What is the SMILES notation for N-[2,6-bis(4-methylsulfanylphenyl)pyrimidin-4-yl]acetamide?
The canonical SMILES for N-[2,6-bis(4-methylsulfanylphenyl)pyrimidin-4-yl]acetamide is CSc1ccc(-c2cc(NC(C)=O)nc(-c3ccc(SC)cc3)n2)cc1.
What is the InChIKey of N-[2,6-bis(4-methylsulfanylphenyl)pyrimidin-4-yl]acetamide?
The InChIKey is IHOJPHVYVFXUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3OS2/c1-13(24)21-19-12-18(14-4-8-16(25-2)9-5-14)22-20(23-19)15-6-10-17(26-3)11-7-15/h4-12H,1-3H3,(H,21,22,23,24).
What are the key properties of N-[2,6-bis(4-methylsulfanylphenyl)pyrimidin-4-yl]acetamide?
N-[2,6-bis(4-methylsulfanylphenyl)pyrimidin-4-yl]acetamide has a molecular weight of 381.53 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-bis(4-methylsulfanylphenyl)pyrimidin-4-yl]acetamide is sourced from PubChem (CID 50940949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).