4-[5-(1-aminoethyl)-6-[3-chloro-4-(2,2-dimethylpropoxy)phenyl]-2-oxo-1,6-dihydropyrimidin-3-yl]butanamide

C21H31ClN4O3 — CID 145097340

IUPAC4-[5-(1-aminoethyl)-6-[3-chloro-4-(2,2-dimethylpropoxy)phenyl]-2-oxo-1,6-dihydropyrimidin-3-yl]butanamide
SMILESCC(N)C1=CN(CCCC(N)=O)C(=O)NC1c1ccc(OCC(C)(C)C)c(Cl)c1
InChIInChI=1S/C21H31ClN4O3/c1-13(23)15-11-26(9-5-6-18(24)27)20(28)25-19(15)14-7-8-17(16(22)10-14)29-12-21(2,3)4/h7-8,10-11,13,19H,5-6,9,12,23H2,1-4H3,(H2,24,27)(H,25,28)
InChIKeyCHCXPSNNJHTXNP-UHFFFAOYSA-N
MW422.96 g/mol
LogP3.33
Rot. Bonds8

About 4-[5-(1-aminoethyl)-6-[3-chloro-4-(2,2-dimethylpropoxy)phenyl]-2-oxo-1,6-dihydropyrimidin-3-yl]butanamide

4-[5-(1-aminoethyl)-6-[3-chloro-4-(2,2-dimethylpropoxy)phenyl]-2-oxo-1,6-dihydropyrimidin-3-yl]butanamide (PubChem CID 145097340) has the molecular formula C21H31ClN4O3 and a molecular weight of 422.96 g/mol. Its IUPAC name is 4-[5-(1-aminoethyl)-6-[3-chloro-4-(2,2-dimethylpropoxy)phenyl]-2-oxo-1,6-dihydropyrimidin-3-yl]butanamide.

Molecular Properties

Compound Name4-[5-(1-aminoethyl)-6-[3-chloro-4-(2,2-dimethylpropoxy)phenyl]-2-oxo-1,6-dihydropyrimidin-3-yl]butanamide
PubChem CID145097340
Molecular FormulaC21H31ClN4O3
Molecular Weight422.96 g/mol
Exact Mass422.21
IUPAC Name4-[5-(1-aminoethyl)-6-[3-chloro-4-(2,2-dimethylpropoxy)phenyl]-2-oxo-1,6-dihydropyrimidin-3-yl]butanamide
SMILESCC(N)C1=CN(CCCC(N)=O)C(=O)NC1c1ccc(OCC(C)(C)C)c(Cl)c1
InChIInChI=1S/C21H31ClN4O3/c1-13(23)15-11-26(9-5-6-18(24)27)20(28)25-19(15)14-7-8-17(16(22)10-14)29-12-21(2,3)4/h7-8,10-11,13,19H,5-6,9,12,23H2,1-4H3,(H2,24,27)(H,25,28)
InChIKeyCHCXPSNNJHTXNP-UHFFFAOYSA-N
XLogP3.33
TPSA110.68 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.96
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[5-(1-aminoethyl)-6-[3-chloro-4-(2,2-dimethylpropoxy)phenyl]-2-oxo-1,6-dihydropyrimidin-3-yl]butanamide with MolForge

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Related Compounds

ethyl 4-[5-tert-butyl-4-[3-chloro-4-(2,2-dimethylpropoxy)phenyl]-2-oxo-3,4-dihydropyridin-1-yl]butanoate
CID 158601359
3-(2,4-dichlorophenoxy)-2,2-dimethylpropanamide
CID 82090673
2-(3-chloro-4-propan-2-yloxyanilino)acetamide
CID 96674678
1-[4-[(1R)-1-aminoethyl]-2-chlorophenoxy]-2,3-dimethylbutan-2-ol
CID 104930483
5-[[4-[(1R)-1-aminoethyl]-2-chlorophenoxy]methyl]pyrrolidin-2-one
CID 114281552
4-(3-chloro-4-ethoxyphenyl)-2-oxoimidazolidine-1-carbonitrile
CID 116980032
3-[(6S)-6-[3-chloro-4-(2,2-dimethylpropoxy)phenyl]-5-(3,3-difluorocyclobutyl)-6-ethyl-2-oxo-1H-pyrimidin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid
CID 162615062
methyl 6-butyl-4-(3-chloro-4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843331
2-amino-N-(3-chloro-4-ethoxyphenyl)butanediamide
CID 54862584
4-[6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]butanoic acid
CID 121467408
2-amino-N-(3-chloro-4-ethoxyphenyl)-3-methylbutanamide
CID 54862511
(2S)-2-amino-N-(3-chloro-4-ethoxyphenyl)-3-methylbutanamide
CID 61179599

Frequently Asked Questions

What is the IUPAC name of 4-[5-(1-aminoethyl)-6-[3-chloro-4-(2,2-dimethylpropoxy)phenyl]-2-oxo-1,6-dihydropyrimidin-3-yl]butanamide?
The IUPAC name of 4-[5-(1-aminoethyl)-6-[3-chloro-4-(2,2-dimethylpropoxy)phenyl]-2-oxo-1,6-dihydropyrimidin-3-yl]butanamide (CID 145097340) is 4-[5-(1-aminoethyl)-6-[3-chloro-4-(2,2-dimethylpropoxy)phenyl]-2-oxo-1,6-dihydropyrimidin-3-yl]butanamide.
What is the SMILES notation for 4-[5-(1-aminoethyl)-6-[3-chloro-4-(2,2-dimethylpropoxy)phenyl]-2-oxo-1,6-dihydropyrimidin-3-yl]butanamide?
The canonical SMILES for 4-[5-(1-aminoethyl)-6-[3-chloro-4-(2,2-dimethylpropoxy)phenyl]-2-oxo-1,6-dihydropyrimidin-3-yl]butanamide is CC(N)C1=CN(CCCC(N)=O)C(=O)NC1c1ccc(OCC(C)(C)C)c(Cl)c1.
What is the InChIKey of 4-[5-(1-aminoethyl)-6-[3-chloro-4-(2,2-dimethylpropoxy)phenyl]-2-oxo-1,6-dihydropyrimidin-3-yl]butanamide?
The InChIKey is CHCXPSNNJHTXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31ClN4O3/c1-13(23)15-11-26(9-5-6-18(24)27)20(28)25-19(15)14-7-8-17(16(22)10-14)29-12-21(2,3)4/h7-8,10-11,13,19H,5-6,9,12,23H2,1-4H3,(H2,24,27)(H,25,28).
What are the key properties of 4-[5-(1-aminoethyl)-6-[3-chloro-4-(2,2-dimethylpropoxy)phenyl]-2-oxo-1,6-dihydropyrimidin-3-yl]butanamide?
4-[5-(1-aminoethyl)-6-[3-chloro-4-(2,2-dimethylpropoxy)phenyl]-2-oxo-1,6-dihydropyrimidin-3-yl]butanamide has a molecular weight of 422.96 g/mol, XLogP of 3.33, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1-aminoethyl)-6-[3-chloro-4-(2,2-dimethylpropoxy)phenyl]-2-oxo-1,6-dihydropyrimidin-3-yl]butanamide is sourced from PubChem (CID 145097340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).