N-[5-[(2-chloro-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanamide

C20H21ClN4O2S — CID 135941961

IUPACN-[5-[(2-chloro-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanamide
SMILESCc1nc(C)c(CCC(=O)Nc2ncc(Cc3cccc(C)c3Cl)s2)c(=O)[nH]1
InChIInChI=1S/C20H21ClN4O2S/c1-11-5-4-6-14(18(11)21)9-15-10-22-20(28-15)25-17(26)8-7-16-12(2)23-13(3)24-19(16)27/h4-6,10H,7-9H2,1-3H3,(H,22,25,26)(H,23,24,27)
InChIKeyKYWAGAIARWQNAB-UHFFFAOYSA-N
MW416.93 g/mol
LogP3.97
Rot. Bonds6

About N-[5-[(2-chloro-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanamide

N-[5-[(2-chloro-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanamide (PubChem CID 135941961) has the molecular formula C20H21ClN4O2S and a molecular weight of 416.93 g/mol. Its IUPAC name is N-[5-[(2-chloro-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanamide.

Molecular Properties

Compound NameN-[5-[(2-chloro-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanamide
PubChem CID135941961
Molecular FormulaC20H21ClN4O2S
Molecular Weight416.93 g/mol
Exact Mass416.11
IUPAC NameN-[5-[(2-chloro-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanamide
SMILESCc1nc(C)c(CCC(=O)Nc2ncc(Cc3cccc(C)c3Cl)s2)c(=O)[nH]1
InChIInChI=1S/C20H21ClN4O2S/c1-11-5-4-6-14(18(11)21)9-15-10-22-20(28-15)25-17(26)8-7-16-12(2)23-13(3)24-19(16)27/h4-6,10H,7-9H2,1-3H3,(H,22,25,26)(H,23,24,27)
InChIKeyKYWAGAIARWQNAB-UHFFFAOYSA-N
XLogP3.97
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.93
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(2-chloro-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanamide?
The IUPAC name of N-[5-[(2-chloro-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanamide (CID 135941961) is N-[5-[(2-chloro-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanamide.
What is the SMILES notation for N-[5-[(2-chloro-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanamide?
The canonical SMILES for N-[5-[(2-chloro-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanamide is Cc1nc(C)c(CCC(=O)Nc2ncc(Cc3cccc(C)c3Cl)s2)c(=O)[nH]1.
What is the InChIKey of N-[5-[(2-chloro-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanamide?
The InChIKey is KYWAGAIARWQNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O2S/c1-11-5-4-6-14(18(11)21)9-15-10-22-20(28-15)25-17(26)8-7-16-12(2)23-13(3)24-19(16)27/h4-6,10H,7-9H2,1-3H3,(H,22,25,26)(H,23,24,27).
What are the key properties of N-[5-[(2-chloro-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanamide?
N-[5-[(2-chloro-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanamide has a molecular weight of 416.93 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2-chloro-3-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanamide is sourced from PubChem (CID 135941961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).