N-(3,4-difluorophenyl)-4-(methanesulfonamido)-6-methylsulfanyl-2-(4-methylsulfanylphenyl)pyrimidine-5-carboxamide

C20H18F2N4O3S3 — CID 69186124

IUPACN-(3,4-difluorophenyl)-4-(methanesulfonamido)-6-methylsulfanyl-2-(4-methylsulfanylphenyl)pyrimidine-5-carboxamide
SMILESCSc1ccc(-c2nc(NS(C)(=O)=O)c(C(=O)Nc3ccc(F)c(F)c3)c(SC)n2)cc1
InChIInChI=1S/C20H18F2N4O3S3/c1-30-13-7-4-11(5-8-13)17-24-18(26-32(3,28)29)16(20(25-17)31-2)19(27)23-12-6-9-14(21)15(22)10-12/h4-10H,1-3H3,(H,23,27)(H,24,25,26)
InChIKeyUCRJHXRGZKUQSI-UHFFFAOYSA-N
MW496.59 g/mol
LogP4.49
Rot. Bonds7

About N-(3,4-difluorophenyl)-4-(methanesulfonamido)-6-methylsulfanyl-2-(4-methylsulfanylphenyl)pyrimidine-5-carboxamide

N-(3,4-difluorophenyl)-4-(methanesulfonamido)-6-methylsulfanyl-2-(4-methylsulfanylphenyl)pyrimidine-5-carboxamide (PubChem CID 69186124) has the molecular formula C20H18F2N4O3S3 and a molecular weight of 496.59 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-4-(methanesulfonamido)-6-methylsulfanyl-2-(4-methylsulfanylphenyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-4-(methanesulfonamido)-6-methylsulfanyl-2-(4-methylsulfanylphenyl)pyrimidine-5-carboxamide
PubChem CID69186124
Molecular FormulaC20H18F2N4O3S3
Molecular Weight496.59 g/mol
Exact Mass496.05
IUPAC NameN-(3,4-difluorophenyl)-4-(methanesulfonamido)-6-methylsulfanyl-2-(4-methylsulfanylphenyl)pyrimidine-5-carboxamide
SMILESCSc1ccc(-c2nc(NS(C)(=O)=O)c(C(=O)Nc3ccc(F)c(F)c3)c(SC)n2)cc1
InChIInChI=1S/C20H18F2N4O3S3/c1-30-13-7-4-11(5-8-13)17-24-18(26-32(3,28)29)16(20(25-17)31-2)19(27)23-12-6-9-14(21)15(22)10-12/h4-10H,1-3H3,(H,23,27)(H,24,25,26)
InChIKeyUCRJHXRGZKUQSI-UHFFFAOYSA-N
XLogP4.49
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-4-(methanesulfonamido)-6-methylsulfanyl-2-(4-methylsulfanylphenyl)pyrimidine-5-carboxamide?
The IUPAC name of N-(3,4-difluorophenyl)-4-(methanesulfonamido)-6-methylsulfanyl-2-(4-methylsulfanylphenyl)pyrimidine-5-carboxamide (CID 69186124) is N-(3,4-difluorophenyl)-4-(methanesulfonamido)-6-methylsulfanyl-2-(4-methylsulfanylphenyl)pyrimidine-5-carboxamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-4-(methanesulfonamido)-6-methylsulfanyl-2-(4-methylsulfanylphenyl)pyrimidine-5-carboxamide?
The canonical SMILES for N-(3,4-difluorophenyl)-4-(methanesulfonamido)-6-methylsulfanyl-2-(4-methylsulfanylphenyl)pyrimidine-5-carboxamide is CSc1ccc(-c2nc(NS(C)(=O)=O)c(C(=O)Nc3ccc(F)c(F)c3)c(SC)n2)cc1.
What is the InChIKey of N-(3,4-difluorophenyl)-4-(methanesulfonamido)-6-methylsulfanyl-2-(4-methylsulfanylphenyl)pyrimidine-5-carboxamide?
The InChIKey is UCRJHXRGZKUQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N4O3S3/c1-30-13-7-4-11(5-8-13)17-24-18(26-32(3,28)29)16(20(25-17)31-2)19(27)23-12-6-9-14(21)15(22)10-12/h4-10H,1-3H3,(H,23,27)(H,24,25,26).
What are the key properties of N-(3,4-difluorophenyl)-4-(methanesulfonamido)-6-methylsulfanyl-2-(4-methylsulfanylphenyl)pyrimidine-5-carboxamide?
N-(3,4-difluorophenyl)-4-(methanesulfonamido)-6-methylsulfanyl-2-(4-methylsulfanylphenyl)pyrimidine-5-carboxamide has a molecular weight of 496.59 g/mol, XLogP of 4.49, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-4-(methanesulfonamido)-6-methylsulfanyl-2-(4-methylsulfanylphenyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 69186124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).