N-benzyl-5-chloro-2-propylsulfanylpyrimidine-4-carboxamide

C15H16ClN3OS — CID 2237846

IUPACN-benzyl-5-chloro-2-propylsulfanylpyrimidine-4-carboxamide
SMILESCCCSc1ncc(Cl)c(C(=O)NCc2ccccc2)n1
InChIInChI=1S/C15H16ClN3OS/c1-2-8-21-15-18-10-12(16)13(19-15)14(20)17-9-11-6-4-3-5-7-11/h3-7,10H,2,8-9H2,1H3,(H,17,20)
InChIKeyDOHOUNXUTOEVJJ-UHFFFAOYSA-N
MW321.83 g/mol
LogP3.56
Rot. Bonds6

About N-benzyl-5-chloro-2-propylsulfanylpyrimidine-4-carboxamide

N-benzyl-5-chloro-2-propylsulfanylpyrimidine-4-carboxamide (PubChem CID 2237846) has the molecular formula C15H16ClN3OS and a molecular weight of 321.83 g/mol. Its IUPAC name is N-benzyl-5-chloro-2-propylsulfanylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-5-chloro-2-propylsulfanylpyrimidine-4-carboxamide
PubChem CID2237846
Molecular FormulaC15H16ClN3OS
Molecular Weight321.83 g/mol
Exact Mass321.07
IUPAC NameN-benzyl-5-chloro-2-propylsulfanylpyrimidine-4-carboxamide
SMILESCCCSc1ncc(Cl)c(C(=O)NCc2ccccc2)n1
InChIInChI=1S/C15H16ClN3OS/c1-2-8-21-15-18-10-12(16)13(19-15)14(20)17-9-11-6-4-3-5-7-11/h3-7,10H,2,8-9H2,1H3,(H,17,20)
InChIKeyDOHOUNXUTOEVJJ-UHFFFAOYSA-N
XLogP3.56
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.83
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-N'-(4-methylbenzoyl)-2-propylsulfanylpyrimidine-4-carbohydrazide
CID 35342910
5-chloro-N-[1-(2,4-dimethylanilino)-1-oxo-3-phenylpropan-2-yl]-2-propylsulfanylpyrimidine-4-carboxamide
CID 52988647
5-chloro-N-[(3-fluorophenyl)methyl]-2-methylsulfanylpyrimidine-4-carboxamide
CID 46586010
2-[[5-chloro-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carbonyl]amino]acetic acid
CID 51065004
(4-bromophenyl) 5-chloro-2-propylsulfanylpyrimidine-4-carboxylate
CID 27150715
5-chloro-N-[1-(2-methoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-propylsulfanylpyrimidine-4-carboxamide
CID 52988691
5-chloro-2-phenyl-N-(pyridin-3-ylmethyl)pyrimidine-4-carboxamide
CID 166322102
N-benzyl-5-(4-chlorophenyl)sulfanyl-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide
CID 35671833
5-chloro-N-(2,2-diphenylpropyl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 24653889
5-chloro-N-(furan-2-ylmethyl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 6463310
5-chloro-N-[1-(4-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-propylsulfanylpyrimidine-4-carboxamide
CID 51065631
N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-2-methylsulfanylpyrimidine-4-carboxamide
CID 2980599

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-chloro-2-propylsulfanylpyrimidine-4-carboxamide?
The IUPAC name of N-benzyl-5-chloro-2-propylsulfanylpyrimidine-4-carboxamide (CID 2237846) is N-benzyl-5-chloro-2-propylsulfanylpyrimidine-4-carboxamide.
What is the SMILES notation for N-benzyl-5-chloro-2-propylsulfanylpyrimidine-4-carboxamide?
The canonical SMILES for N-benzyl-5-chloro-2-propylsulfanylpyrimidine-4-carboxamide is CCCSc1ncc(Cl)c(C(=O)NCc2ccccc2)n1.
What is the InChIKey of N-benzyl-5-chloro-2-propylsulfanylpyrimidine-4-carboxamide?
The InChIKey is DOHOUNXUTOEVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3OS/c1-2-8-21-15-18-10-12(16)13(19-15)14(20)17-9-11-6-4-3-5-7-11/h3-7,10H,2,8-9H2,1H3,(H,17,20).
What are the key properties of N-benzyl-5-chloro-2-propylsulfanylpyrimidine-4-carboxamide?
N-benzyl-5-chloro-2-propylsulfanylpyrimidine-4-carboxamide has a molecular weight of 321.83 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-chloro-2-propylsulfanylpyrimidine-4-carboxamide is sourced from PubChem (CID 2237846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).