N,N-dibenzyl-4-chloro-2-methylsulfanylpyrimidine-5-carboxamide

C20H18ClN3OS — CID 18858760

IUPACN,N-dibenzyl-4-chloro-2-methylsulfanylpyrimidine-5-carboxamide
SMILESCSc1ncc(C(=O)N(Cc2ccccc2)Cc2ccccc2)c(Cl)n1
InChIInChI=1S/C20H18ClN3OS/c1-26-20-22-12-17(18(21)23-20)19(25)24(13-15-8-4-2-5-9-15)14-16-10-6-3-7-11-16/h2-12H,13-14H2,1H3
InChIKeyUIKXZIWDVBJUDL-UHFFFAOYSA-N
MW383.90 g/mol
LogP4.69
Rot. Bonds6

About N,N-dibenzyl-4-chloro-2-methylsulfanylpyrimidine-5-carboxamide

N,N-dibenzyl-4-chloro-2-methylsulfanylpyrimidine-5-carboxamide (PubChem CID 18858760) has the molecular formula C20H18ClN3OS and a molecular weight of 383.90 g/mol. Its IUPAC name is N,N-dibenzyl-4-chloro-2-methylsulfanylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN,N-dibenzyl-4-chloro-2-methylsulfanylpyrimidine-5-carboxamide
PubChem CID18858760
Molecular FormulaC20H18ClN3OS
Molecular Weight383.90 g/mol
Exact Mass383.09
IUPAC NameN,N-dibenzyl-4-chloro-2-methylsulfanylpyrimidine-5-carboxamide
SMILESCSc1ncc(C(=O)N(Cc2ccccc2)Cc2ccccc2)c(Cl)n1
InChIInChI=1S/C20H18ClN3OS/c1-26-20-22-12-17(18(21)23-20)19(25)24(13-15-8-4-2-5-9-15)14-16-10-6-3-7-11-16/h2-12H,13-14H2,1H3
InChIKeyUIKXZIWDVBJUDL-UHFFFAOYSA-N
XLogP4.69
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.90
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-N-ethyl-2-methylsulfanyl-N-naphthalen-1-ylpyrimidine-5-carboxamide
CID 18858836
1-(4-chloro-2-methylsulfanylpyrimidin-5-yl)-2-methoxyethanone
CID 164933954
4-chloro-N'-(2-methoxybenzoyl)-2-methylsulfanylpyrimidine-5-carbohydrazide
CID 18858823
prop-2-enyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate
CID 87323681
N-benzyl-5-bromo-2-chloro-N-(cyanomethyl)pyridine-3-carboxamide
CID 62001035
ethyl 3-(4-chloro-2-methylsulfanylpyrimidin-5-yl)-3-oxopropanoate
CID 11086989
5-[2-(2-chlorophenyl)-2-oxoethyl]-2-methylsulfanylpyrimidine-4-carboxylic acid
CID 91290565
N-benzyl-2-chloro-3-fluoro-N-methylpyridine-4-carboxamide
CID 110851104
5-chloro-N-methyl-2-methylsulfanyl-N-[(1-phenylpyrazol-4-yl)methyl]pyrimidine-4-carboxamide
CID 43047378
N-[2-(dimethylamino)ethyl]-2-methylsulfanyl-4-phenylpyrimidine-5-carboxamide
CID 20913631
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-chlorophenyl)-N-methyl-2-methylsulfanylpyrimidine-5-carboxamide
CID 54299681
(5-chloro-2-methylsulfanylpyrimidin-4-yl)-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 43047382

Frequently Asked Questions

What is the IUPAC name of N,N-dibenzyl-4-chloro-2-methylsulfanylpyrimidine-5-carboxamide?
The IUPAC name of N,N-dibenzyl-4-chloro-2-methylsulfanylpyrimidine-5-carboxamide (CID 18858760) is N,N-dibenzyl-4-chloro-2-methylsulfanylpyrimidine-5-carboxamide.
What is the SMILES notation for N,N-dibenzyl-4-chloro-2-methylsulfanylpyrimidine-5-carboxamide?
The canonical SMILES for N,N-dibenzyl-4-chloro-2-methylsulfanylpyrimidine-5-carboxamide is CSc1ncc(C(=O)N(Cc2ccccc2)Cc2ccccc2)c(Cl)n1.
What is the InChIKey of N,N-dibenzyl-4-chloro-2-methylsulfanylpyrimidine-5-carboxamide?
The InChIKey is UIKXZIWDVBJUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3OS/c1-26-20-22-12-17(18(21)23-20)19(25)24(13-15-8-4-2-5-9-15)14-16-10-6-3-7-11-16/h2-12H,13-14H2,1H3.
What are the key properties of N,N-dibenzyl-4-chloro-2-methylsulfanylpyrimidine-5-carboxamide?
N,N-dibenzyl-4-chloro-2-methylsulfanylpyrimidine-5-carboxamide has a molecular weight of 383.90 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibenzyl-4-chloro-2-methylsulfanylpyrimidine-5-carboxamide is sourced from PubChem (CID 18858760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).