2-(diethylamino)ethyl 4-[(4-methyl-2-oxo-3H-pyrido[1,2-a]pyrimidine-4-carbonyl)amino]benzoate

C23H28N4O4 — CID 108788053

IUPAC2-(diethylamino)ethyl 4-[(4-methyl-2-oxo-3H-pyrido[1,2-a]pyrimidine-4-carbonyl)amino]benzoate
SMILESCCN(CC)CCOC(=O)c1ccc(NC(=O)C2(C)CC(=O)N=C3C=CC=CN32)cc1
InChIInChI=1S/C23H28N4O4/c1-4-26(5-2)14-15-31-21(29)17-9-11-18(12-10-17)24-22(30)23(3)16-20(28)25-19-8-6-7-13-27(19)23/h6-13H,4-5,14-16H2,1-3H3,(H,24,30)
InChIKeyHQSLWIAQMIRFTJ-UHFFFAOYSA-N
MW424.50 g/mol
LogP2.60
Rot. Bonds8

About 2-(diethylamino)ethyl 4-[(4-methyl-2-oxo-3H-pyrido[1,2-a]pyrimidine-4-carbonyl)amino]benzoate

2-(diethylamino)ethyl 4-[(4-methyl-2-oxo-3H-pyrido[1,2-a]pyrimidine-4-carbonyl)amino]benzoate (PubChem CID 108788053) has the molecular formula C23H28N4O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 4-[(4-methyl-2-oxo-3H-pyrido[1,2-a]pyrimidine-4-carbonyl)amino]benzoate.

Molecular Properties

Compound Name2-(diethylamino)ethyl 4-[(4-methyl-2-oxo-3H-pyrido[1,2-a]pyrimidine-4-carbonyl)amino]benzoate
PubChem CID108788053
Molecular FormulaC23H28N4O4
Molecular Weight424.50 g/mol
Exact Mass424.21
IUPAC Name2-(diethylamino)ethyl 4-[(4-methyl-2-oxo-3H-pyrido[1,2-a]pyrimidine-4-carbonyl)amino]benzoate
SMILESCCN(CC)CCOC(=O)c1ccc(NC(=O)C2(C)CC(=O)N=C3C=CC=CN32)cc1
InChIInChI=1S/C23H28N4O4/c1-4-26(5-2)14-15-31-21(29)17-9-11-18(12-10-17)24-22(30)23(3)16-20(28)25-19-8-6-7-13-27(19)23/h6-13H,4-5,14-16H2,1-3H3,(H,24,30)
InChIKeyHQSLWIAQMIRFTJ-UHFFFAOYSA-N
XLogP2.60
TPSA91.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl 4-[(4-methyl-2-oxo-3H-pyrido[1,2-a]pyrimidine-4-carbonyl)amino]benzoate?
The IUPAC name of 2-(diethylamino)ethyl 4-[(4-methyl-2-oxo-3H-pyrido[1,2-a]pyrimidine-4-carbonyl)amino]benzoate (CID 108788053) is 2-(diethylamino)ethyl 4-[(4-methyl-2-oxo-3H-pyrido[1,2-a]pyrimidine-4-carbonyl)amino]benzoate.
What is the SMILES notation for 2-(diethylamino)ethyl 4-[(4-methyl-2-oxo-3H-pyrido[1,2-a]pyrimidine-4-carbonyl)amino]benzoate?
The canonical SMILES for 2-(diethylamino)ethyl 4-[(4-methyl-2-oxo-3H-pyrido[1,2-a]pyrimidine-4-carbonyl)amino]benzoate is CCN(CC)CCOC(=O)c1ccc(NC(=O)C2(C)CC(=O)N=C3C=CC=CN32)cc1.
What is the InChIKey of 2-(diethylamino)ethyl 4-[(4-methyl-2-oxo-3H-pyrido[1,2-a]pyrimidine-4-carbonyl)amino]benzoate?
The InChIKey is HQSLWIAQMIRFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4/c1-4-26(5-2)14-15-31-21(29)17-9-11-18(12-10-17)24-22(30)23(3)16-20(28)25-19-8-6-7-13-27(19)23/h6-13H,4-5,14-16H2,1-3H3,(H,24,30).
What are the key properties of 2-(diethylamino)ethyl 4-[(4-methyl-2-oxo-3H-pyrido[1,2-a]pyrimidine-4-carbonyl)amino]benzoate?
2-(diethylamino)ethyl 4-[(4-methyl-2-oxo-3H-pyrido[1,2-a]pyrimidine-4-carbonyl)amino]benzoate has a molecular weight of 424.50 g/mol, XLogP of 2.60, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl 4-[(4-methyl-2-oxo-3H-pyrido[1,2-a]pyrimidine-4-carbonyl)amino]benzoate is sourced from PubChem (CID 108788053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).