N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfanylpyrimidine-5-carboxamide;N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinylpyrimidine-5-carboxamide

C42H42Cl2N8O5S2 — CID 157103061

IUPACN-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfanylpyrimidine-5-carboxamide;N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinylpyrimidine-5-carboxamide
SMILESCS(=O)c1ncc(C(=O)NCc2ccccc2)c(NCc2ccc(CO)c(Cl)c2)n1.CSc1ncc(C(=O)NCc2ccccc2)c(NCc2ccc(CO)c(Cl)c2)n1
InChIInChI=1S/C21H21ClN4O3S.C21H21ClN4O2S/c1-30(29)21-25-12-17(20(28)24-10-14-5-3-2-4-6-14)19(26-21)23-11-15-7-8-16(13-27)18(22)9-15;1-29-21-25-12-17(20(28)24-10-14-5-3-2-4-6-14)19(26-21)23-11-15-7-8-16(13-27)18(22)9-15/h2-9,12,27H,10-11,13H2,1H3,(H,24,28)(H,23,25,26);2-9,12,27H,10-11,13H2,1H3,(H,24,28)(H,23,25,26)
InChIKeyAFZHWVYRTQGUSC-UHFFFAOYSA-N
MW873.89 g/mol
LogP6.79
Rot. Bonds16

About N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfanylpyrimidine-5-carboxamide;N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinylpyrimidine-5-carboxamide

N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfanylpyrimidine-5-carboxamide;N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinylpyrimidine-5-carboxamide (PubChem CID 157103061) has the molecular formula C42H42Cl2N8O5S2 and a molecular weight of 873.89 g/mol. Its IUPAC name is N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfanylpyrimidine-5-carboxamide;N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfanylpyrimidine-5-carboxamide;N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinylpyrimidine-5-carboxamide
PubChem CID157103061
Molecular FormulaC42H42Cl2N8O5S2
Molecular Weight873.89 g/mol
Exact Mass872.21
IUPAC NameN-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfanylpyrimidine-5-carboxamide;N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinylpyrimidine-5-carboxamide
SMILESCS(=O)c1ncc(C(=O)NCc2ccccc2)c(NCc2ccc(CO)c(Cl)c2)n1.CSc1ncc(C(=O)NCc2ccccc2)c(NCc2ccc(CO)c(Cl)c2)n1
InChIInChI=1S/C21H21ClN4O3S.C21H21ClN4O2S/c1-30(29)21-25-12-17(20(28)24-10-14-5-3-2-4-6-14)19(26-21)23-11-15-7-8-16(13-27)18(22)9-15;1-29-21-25-12-17(20(28)24-10-14-5-3-2-4-6-14)19(26-21)23-11-15-7-8-16(13-27)18(22)9-15/h2-9,12,27H,10-11,13H2,1H3,(H,24,28)(H,23,25,26);2-9,12,27H,10-11,13H2,1H3,(H,24,28)(H,23,25,26)
InChIKeyAFZHWVYRTQGUSC-UHFFFAOYSA-N
XLogP6.79
TPSA191.35 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500873.89
LogP ≤ 56.79
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfanylpyrimidine-5-carboxamide;N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinylpyrimidine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfanylpyrimidine-5-carboxamide;N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinylpyrimidine-5-carboxamide?
The IUPAC name of N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfanylpyrimidine-5-carboxamide;N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinylpyrimidine-5-carboxamide (CID 157103061) is N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfanylpyrimidine-5-carboxamide;N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinylpyrimidine-5-carboxamide.
What is the SMILES notation for N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfanylpyrimidine-5-carboxamide;N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinylpyrimidine-5-carboxamide?
The canonical SMILES for N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfanylpyrimidine-5-carboxamide;N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinylpyrimidine-5-carboxamide is CS(=O)c1ncc(C(=O)NCc2ccccc2)c(NCc2ccc(CO)c(Cl)c2)n1.CSc1ncc(C(=O)NCc2ccccc2)c(NCc2ccc(CO)c(Cl)c2)n1.
What is the InChIKey of N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfanylpyrimidine-5-carboxamide;N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinylpyrimidine-5-carboxamide?
The InChIKey is AFZHWVYRTQGUSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O3S.C21H21ClN4O2S/c1-30(29)21-25-12-17(20(28)24-10-14-5-3-2-4-6-14)19(26-21)23-11-15-7-8-16(13-27)18(22)9-15;1-29-21-25-12-17(20(28)24-10-14-5-3-2-4-6-14)19(26-21)23-11-15-7-8-16(13-27)18(22)9-15/h2-9,12,27H,10-11,13H2,1H3,(H,24,28)(H,23,25,26);2-9,12,27H,10-11,13H2,1H3,(H,24,28)(H,23,25,26).
What are the key properties of N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfanylpyrimidine-5-carboxamide;N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinylpyrimidine-5-carboxamide?
N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfanylpyrimidine-5-carboxamide;N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinylpyrimidine-5-carboxamide has a molecular weight of 873.89 g/mol, XLogP of 6.79, 16 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfanylpyrimidine-5-carboxamide;N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinylpyrimidine-5-carboxamide is sourced from PubChem (CID 157103061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).