ethyl 4-(4-chlorophenyl)-4-[[2-(dimethylamino)pyrimidine-5-carbonyl]amino]-3-oxobutanoate

C19H21ClN4O4 — CID 59384895

IUPACethyl 4-(4-chlorophenyl)-4-[[2-(dimethylamino)pyrimidine-5-carbonyl]amino]-3-oxobutanoate
SMILESCCOC(=O)CC(=O)C(NC(=O)c1cnc(N(C)C)nc1)c1ccc(Cl)cc1
InChIInChI=1S/C19H21ClN4O4/c1-4-28-16(26)9-15(25)17(12-5-7-14(20)8-6-12)23-18(27)13-10-21-19(22-11-13)24(2)3/h5-8,10-11,17H,4,9H2,1-3H3,(H,23,27)
InChIKeyMMKHBKKHGVSMKT-UHFFFAOYSA-N
MW404.85 g/mol
LogP2.19
Rot. Bonds8

About ethyl 4-(4-chlorophenyl)-4-[[2-(dimethylamino)pyrimidine-5-carbonyl]amino]-3-oxobutanoate

ethyl 4-(4-chlorophenyl)-4-[[2-(dimethylamino)pyrimidine-5-carbonyl]amino]-3-oxobutanoate (PubChem CID 59384895) has the molecular formula C19H21ClN4O4 and a molecular weight of 404.85 g/mol. Its IUPAC name is ethyl 4-(4-chlorophenyl)-4-[[2-(dimethylamino)pyrimidine-5-carbonyl]amino]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(4-chlorophenyl)-4-[[2-(dimethylamino)pyrimidine-5-carbonyl]amino]-3-oxobutanoate
PubChem CID59384895
Molecular FormulaC19H21ClN4O4
Molecular Weight404.85 g/mol
Exact Mass404.13
IUPAC Nameethyl 4-(4-chlorophenyl)-4-[[2-(dimethylamino)pyrimidine-5-carbonyl]amino]-3-oxobutanoate
SMILESCCOC(=O)CC(=O)C(NC(=O)c1cnc(N(C)C)nc1)c1ccc(Cl)cc1
InChIInChI=1S/C19H21ClN4O4/c1-4-28-16(26)9-15(25)17(12-5-7-14(20)8-6-12)23-18(27)13-10-21-19(22-11-13)24(2)3/h5-8,10-11,17H,4,9H2,1-3H3,(H,23,27)
InChIKeyMMKHBKKHGVSMKT-UHFFFAOYSA-N
XLogP2.19
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.85
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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ethyl 4-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-4-oxobutanoate
CID 81356588
ethyl 2-(4-chlorophenyl)-2-(2,2,2-trifluoroethylamino)acetate
CID 54892665
ethyl 2-[[1-(4-chlorophenyl)ethyl-methylcarbamoyl]amino]acetate
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CID 101040228

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-chlorophenyl)-4-[[2-(dimethylamino)pyrimidine-5-carbonyl]amino]-3-oxobutanoate?
The IUPAC name of ethyl 4-(4-chlorophenyl)-4-[[2-(dimethylamino)pyrimidine-5-carbonyl]amino]-3-oxobutanoate (CID 59384895) is ethyl 4-(4-chlorophenyl)-4-[[2-(dimethylamino)pyrimidine-5-carbonyl]amino]-3-oxobutanoate.
What is the SMILES notation for ethyl 4-(4-chlorophenyl)-4-[[2-(dimethylamino)pyrimidine-5-carbonyl]amino]-3-oxobutanoate?
The canonical SMILES for ethyl 4-(4-chlorophenyl)-4-[[2-(dimethylamino)pyrimidine-5-carbonyl]amino]-3-oxobutanoate is CCOC(=O)CC(=O)C(NC(=O)c1cnc(N(C)C)nc1)c1ccc(Cl)cc1.
What is the InChIKey of ethyl 4-(4-chlorophenyl)-4-[[2-(dimethylamino)pyrimidine-5-carbonyl]amino]-3-oxobutanoate?
The InChIKey is MMKHBKKHGVSMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O4/c1-4-28-16(26)9-15(25)17(12-5-7-14(20)8-6-12)23-18(27)13-10-21-19(22-11-13)24(2)3/h5-8,10-11,17H,4,9H2,1-3H3,(H,23,27).
What are the key properties of ethyl 4-(4-chlorophenyl)-4-[[2-(dimethylamino)pyrimidine-5-carbonyl]amino]-3-oxobutanoate?
ethyl 4-(4-chlorophenyl)-4-[[2-(dimethylamino)pyrimidine-5-carbonyl]amino]-3-oxobutanoate has a molecular weight of 404.85 g/mol, XLogP of 2.19, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-chlorophenyl)-4-[[2-(dimethylamino)pyrimidine-5-carbonyl]amino]-3-oxobutanoate is sourced from PubChem (CID 59384895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).