3-[2-(2-amino-2-oxoethyl)sulfanyl-4,6-dimethylpyrimidin-5-yl]-N-[(3-chlorophenyl)methyl]propanamide

C18H21ClN4O2S — CID 9402240

IUPAC3-[2-(2-amino-2-oxoethyl)sulfanyl-4,6-dimethylpyrimidin-5-yl]-N-[(3-chlorophenyl)methyl]propanamide
SMILESCc1nc(SCC(N)=O)nc(C)c1CCC(=O)NCc1cccc(Cl)c1
InChIInChI=1S/C18H21ClN4O2S/c1-11-15(12(2)23-18(22-11)26-10-16(20)24)6-7-17(25)21-9-13-4-3-5-14(19)8-13/h3-5,8H,6-7,9-10H2,1-2H3,(H2,20,24)(H,21,25)
InChIKeyPBMVMUFQTGLQDH-UHFFFAOYSA-N
MW392.91 g/mol
LogP2.57
Rot. Bonds8

About 3-[2-(2-amino-2-oxoethyl)sulfanyl-4,6-dimethylpyrimidin-5-yl]-N-[(3-chlorophenyl)methyl]propanamide

3-[2-(2-amino-2-oxoethyl)sulfanyl-4,6-dimethylpyrimidin-5-yl]-N-[(3-chlorophenyl)methyl]propanamide (PubChem CID 9402240) has the molecular formula C18H21ClN4O2S and a molecular weight of 392.91 g/mol. Its IUPAC name is 3-[2-(2-amino-2-oxoethyl)sulfanyl-4,6-dimethylpyrimidin-5-yl]-N-[(3-chlorophenyl)methyl]propanamide.

Molecular Properties

Compound Name3-[2-(2-amino-2-oxoethyl)sulfanyl-4,6-dimethylpyrimidin-5-yl]-N-[(3-chlorophenyl)methyl]propanamide
PubChem CID9402240
Molecular FormulaC18H21ClN4O2S
Molecular Weight392.91 g/mol
Exact Mass392.11
IUPAC Name3-[2-(2-amino-2-oxoethyl)sulfanyl-4,6-dimethylpyrimidin-5-yl]-N-[(3-chlorophenyl)methyl]propanamide
SMILESCc1nc(SCC(N)=O)nc(C)c1CCC(=O)NCc1cccc(Cl)c1
InChIInChI=1S/C18H21ClN4O2S/c1-11-15(12(2)23-18(22-11)26-10-16(20)24)6-7-17(25)21-9-13-4-3-5-14(19)8-13/h3-5,8H,6-7,9-10H2,1-2H3,(H2,20,24)(H,21,25)
InChIKeyPBMVMUFQTGLQDH-UHFFFAOYSA-N
XLogP2.57
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.91
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-chlorophenyl)methyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide
CID 9427471
N-[[3-(diethylaminomethyl)phenyl]methyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide
CID 55769274
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-chlorophenyl)methyl]acetamide
CID 7845114
3-(2-aminophenyl)-N-[(3-chlorophenyl)methyl]propanamide
CID 107272767
N-[2-(3-chlorophenyl)ethyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide
CID 8806652
3-bromo-N-[(3-chlorophenyl)methyl]propanamide
CID 82109966
N-[(3-chlorophenyl)methyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 2497131
5-(carbamoylamino)-N-[(3-chlorophenyl)methyl]pentanamide
CID 9209918
N-[(3-chlorophenyl)methyl]propanamide
CID 17071125
ethyl 3-[(3-chlorophenyl)methylamino]-3-oxopropanoate
CID 154305485
6-amino-3-[[3-(3-chlorophenyl)propanoylamino]methyl]pyridine-2-carboxamide
CID 173090749
N-[2-(3-chlorophenyl)ethyl]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide
CID 135885372

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-amino-2-oxoethyl)sulfanyl-4,6-dimethylpyrimidin-5-yl]-N-[(3-chlorophenyl)methyl]propanamide?
The IUPAC name of 3-[2-(2-amino-2-oxoethyl)sulfanyl-4,6-dimethylpyrimidin-5-yl]-N-[(3-chlorophenyl)methyl]propanamide (CID 9402240) is 3-[2-(2-amino-2-oxoethyl)sulfanyl-4,6-dimethylpyrimidin-5-yl]-N-[(3-chlorophenyl)methyl]propanamide.
What is the SMILES notation for 3-[2-(2-amino-2-oxoethyl)sulfanyl-4,6-dimethylpyrimidin-5-yl]-N-[(3-chlorophenyl)methyl]propanamide?
The canonical SMILES for 3-[2-(2-amino-2-oxoethyl)sulfanyl-4,6-dimethylpyrimidin-5-yl]-N-[(3-chlorophenyl)methyl]propanamide is Cc1nc(SCC(N)=O)nc(C)c1CCC(=O)NCc1cccc(Cl)c1.
What is the InChIKey of 3-[2-(2-amino-2-oxoethyl)sulfanyl-4,6-dimethylpyrimidin-5-yl]-N-[(3-chlorophenyl)methyl]propanamide?
The InChIKey is PBMVMUFQTGLQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O2S/c1-11-15(12(2)23-18(22-11)26-10-16(20)24)6-7-17(25)21-9-13-4-3-5-14(19)8-13/h3-5,8H,6-7,9-10H2,1-2H3,(H2,20,24)(H,21,25).
What are the key properties of 3-[2-(2-amino-2-oxoethyl)sulfanyl-4,6-dimethylpyrimidin-5-yl]-N-[(3-chlorophenyl)methyl]propanamide?
3-[2-(2-amino-2-oxoethyl)sulfanyl-4,6-dimethylpyrimidin-5-yl]-N-[(3-chlorophenyl)methyl]propanamide has a molecular weight of 392.91 g/mol, XLogP of 2.57, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-amino-2-oxoethyl)sulfanyl-4,6-dimethylpyrimidin-5-yl]-N-[(3-chlorophenyl)methyl]propanamide is sourced from PubChem (CID 9402240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).