N-[1-[2-(tert-butylamino)-2-oxoethyl]-2-(3-methylphenyl)-6-oxopyrimidin-5-yl]-4-chlorobutanamide

C21H27ClN4O3 — CID 143367043

IUPACN-[1-[2-(tert-butylamino)-2-oxoethyl]-2-(3-methylphenyl)-6-oxopyrimidin-5-yl]-4-chlorobutanamide
SMILESCc1cccc(-c2ncc(NC(=O)CCCCl)c(=O)n2CC(=O)NC(C)(C)C)c1
InChIInChI=1S/C21H27ClN4O3/c1-14-7-5-8-15(11-14)19-23-12-16(24-17(27)9-6-10-22)20(29)26(19)13-18(28)25-21(2,3)4/h5,7-8,11-12H,6,9-10,13H2,1-4H3,(H,24,27)(H,25,28)
InChIKeyGQKHXULSYWDZPU-UHFFFAOYSA-N
MW418.93 g/mol
LogP3.09
Rot. Bonds7

About N-[1-[2-(tert-butylamino)-2-oxoethyl]-2-(3-methylphenyl)-6-oxopyrimidin-5-yl]-4-chlorobutanamide

N-[1-[2-(tert-butylamino)-2-oxoethyl]-2-(3-methylphenyl)-6-oxopyrimidin-5-yl]-4-chlorobutanamide (PubChem CID 143367043) has the molecular formula C21H27ClN4O3 and a molecular weight of 418.93 g/mol. Its IUPAC name is N-[1-[2-(tert-butylamino)-2-oxoethyl]-2-(3-methylphenyl)-6-oxopyrimidin-5-yl]-4-chlorobutanamide.

Molecular Properties

Compound NameN-[1-[2-(tert-butylamino)-2-oxoethyl]-2-(3-methylphenyl)-6-oxopyrimidin-5-yl]-4-chlorobutanamide
PubChem CID143367043
Molecular FormulaC21H27ClN4O3
Molecular Weight418.93 g/mol
Exact Mass418.18
IUPAC NameN-[1-[2-(tert-butylamino)-2-oxoethyl]-2-(3-methylphenyl)-6-oxopyrimidin-5-yl]-4-chlorobutanamide
SMILESCc1cccc(-c2ncc(NC(=O)CCCCl)c(=O)n2CC(=O)NC(C)(C)C)c1
InChIInChI=1S/C21H27ClN4O3/c1-14-7-5-8-15(11-14)19-23-12-16(24-17(27)9-6-10-22)20(29)26(19)13-18(28)25-21(2,3)4/h5,7-8,11-12H,6,9-10,13H2,1-4H3,(H,24,27)(H,25,28)
InChIKeyGQKHXULSYWDZPU-UHFFFAOYSA-N
XLogP3.09
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.93
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze N-[1-[2-(tert-butylamino)-2-oxoethyl]-2-(3-methylphenyl)-6-oxopyrimidin-5-yl]-4-chlorobutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(5-bromo-2-methylphenyl)-4-chlorobutanamide
CID 63307861
2-[[2-(5-acetamido-6-oxo-2-phenylpyrimidin-1-yl)acetyl]amino]-3-methylbutanoic acid
CID 23139554
2-[5-benzamido-2-(3-bromophenyl)-6-oxopyrimidin-1-yl]acetic acid
CID 10159611
benzyl N-[1-[2-[[5-[[4-(diethylamino)-4-oxobutyl]amino]-4,4-difluoro-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino]-2-oxoethyl]-2-(3-methylphenyl)-6-oxopyrimidin-5-yl]carbamate
CID 139926198
benzyl N-[1-[2-[[2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-1-hydroxy-3-methylbutan-2-yl]amino]-2-oxoethyl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate
CID 70000642
1-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-ethyl-2-(4-fluorophenyl)-6-oxopyrimidine-5-carboxamide
CID 53040213
N-tert-butyl-2-[6-(3-methylphenyl)-4-oxo-2-(3-piperidin-1-ylpropoxy)pyrazolo[1,5-a]pyrazin-5-yl]acetamide
CID 68994222
4-chloro-N-(2-methyl-3-pyridinyl)butanamide
CID 79042686
N-[1-(2-amino-2-oxoethyl)-2-(4-fluorophenyl)-6-oxopyrimidin-5-yl]-3-phenylpropanamide
CID 18725852
3-(5-chloropentanoylamino)-4-methylbenzoic acid
CID 43700873
N-[3-(tert-butylamino)-3-oxopropyl]-3-methylbenzamide
CID 17191330
2-[5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-2-phenylpyrimidin-1-yl]acetic acid
CID 91284759

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(tert-butylamino)-2-oxoethyl]-2-(3-methylphenyl)-6-oxopyrimidin-5-yl]-4-chlorobutanamide?
The IUPAC name of N-[1-[2-(tert-butylamino)-2-oxoethyl]-2-(3-methylphenyl)-6-oxopyrimidin-5-yl]-4-chlorobutanamide (CID 143367043) is N-[1-[2-(tert-butylamino)-2-oxoethyl]-2-(3-methylphenyl)-6-oxopyrimidin-5-yl]-4-chlorobutanamide.
What is the SMILES notation for N-[1-[2-(tert-butylamino)-2-oxoethyl]-2-(3-methylphenyl)-6-oxopyrimidin-5-yl]-4-chlorobutanamide?
The canonical SMILES for N-[1-[2-(tert-butylamino)-2-oxoethyl]-2-(3-methylphenyl)-6-oxopyrimidin-5-yl]-4-chlorobutanamide is Cc1cccc(-c2ncc(NC(=O)CCCCl)c(=O)n2CC(=O)NC(C)(C)C)c1.
What is the InChIKey of N-[1-[2-(tert-butylamino)-2-oxoethyl]-2-(3-methylphenyl)-6-oxopyrimidin-5-yl]-4-chlorobutanamide?
The InChIKey is GQKHXULSYWDZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O3/c1-14-7-5-8-15(11-14)19-23-12-16(24-17(27)9-6-10-22)20(29)26(19)13-18(28)25-21(2,3)4/h5,7-8,11-12H,6,9-10,13H2,1-4H3,(H,24,27)(H,25,28).
What are the key properties of N-[1-[2-(tert-butylamino)-2-oxoethyl]-2-(3-methylphenyl)-6-oxopyrimidin-5-yl]-4-chlorobutanamide?
N-[1-[2-(tert-butylamino)-2-oxoethyl]-2-(3-methylphenyl)-6-oxopyrimidin-5-yl]-4-chlorobutanamide has a molecular weight of 418.93 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(tert-butylamino)-2-oxoethyl]-2-(3-methylphenyl)-6-oxopyrimidin-5-yl]-4-chlorobutanamide is sourced from PubChem (CID 143367043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).