N-(3-chlorophenyl)-4-[2-[(4-oxopyrido[1,2-a]pyrimidin-3-yl)amino]acetyl]piperazine-1-carboxamide

C21H21ClN6O3 — CID 44782815

IUPACN-(3-chlorophenyl)-4-[2-[(4-oxopyrido[1,2-a]pyrimidin-3-yl)amino]acetyl]piperazine-1-carboxamide
SMILESO=C(CNc1cnc2ccccn2c1=O)N1CCN(C(=O)Nc2cccc(Cl)c2)CC1
InChIInChI=1S/C21H21ClN6O3/c22-15-4-3-5-16(12-15)25-21(31)27-10-8-26(9-11-27)19(29)14-23-17-13-24-18-6-1-2-7-28(18)20(17)30/h1-7,12-13,23H,8-11,14H2,(H,25,31)
InChIKeyKMXWNXRJGWRDNO-UHFFFAOYSA-N
MW440.89 g/mol
LogP2.14
Rot. Bonds4

About N-(3-chlorophenyl)-4-[2-[(4-oxopyrido[1,2-a]pyrimidin-3-yl)amino]acetyl]piperazine-1-carboxamide

N-(3-chlorophenyl)-4-[2-[(4-oxopyrido[1,2-a]pyrimidin-3-yl)amino]acetyl]piperazine-1-carboxamide (PubChem CID 44782815) has the molecular formula C21H21ClN6O3 and a molecular weight of 440.89 g/mol. Its IUPAC name is N-(3-chlorophenyl)-4-[2-[(4-oxopyrido[1,2-a]pyrimidin-3-yl)amino]acetyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-4-[2-[(4-oxopyrido[1,2-a]pyrimidin-3-yl)amino]acetyl]piperazine-1-carboxamide
PubChem CID44782815
Molecular FormulaC21H21ClN6O3
Molecular Weight440.89 g/mol
Exact Mass440.14
IUPAC NameN-(3-chlorophenyl)-4-[2-[(4-oxopyrido[1,2-a]pyrimidin-3-yl)amino]acetyl]piperazine-1-carboxamide
SMILESO=C(CNc1cnc2ccccn2c1=O)N1CCN(C(=O)Nc2cccc(Cl)c2)CC1
InChIInChI=1S/C21H21ClN6O3/c22-15-4-3-5-16(12-15)25-21(31)27-10-8-26(9-11-27)19(29)14-23-17-13-24-18-6-1-2-7-28(18)20(17)30/h1-7,12-13,23H,8-11,14H2,(H,25,31)
InChIKeyKMXWNXRJGWRDNO-UHFFFAOYSA-N
XLogP2.14
TPSA99.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.89
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(3-chlorophenyl)-4-[2-[(4-oxopyrido[1,2-a]pyrimidin-3-yl)amino]acetyl]piperazine-1-carboxamide with MolForge

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Related Compounds

1-[2-[(4-oxopyrido[1,2-a]pyrimidin-3-yl)amino]acetyl]piperidine-4-carboxylic acid
CID 44782736
1-(aziridin-1-yl)-2-(3-chloroanilino)ethanone
CID 131042783
methyl 3-[4-[(3-chlorophenyl)carbamoyl]piperazin-1-yl]-3-oxopropanoate
CID 154873717
N-(4-oxopyrido[1,2-a]pyrimidin-3-yl)-4-pyridin-2-ylpiperazine-1-carboxamide
CID 71453212
1-(4-acetylpiperazin-1-yl)-2-(3-chloroanilino)ethanone
CID 108996168
4-N-(3-chlorophenyl)-1-N-methylpiperazine-1,4-dicarboxamide
CID 23932887
N-(3-chlorophenyl)-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 646916
N-(2-hydroxyethyl)-2-[(4-oxopyrido[1,2-a]pyrimidin-3-yl)amino]acetamide
CID 44782669
2-(3-chloroanilino)-1-(4-methylpiperazin-1-yl)ethanone
CID 28580633
2-(3-chloroanilino)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 109004774
N-(3-chlorophenyl)-4-(4-methyl-3-oxopyrido[2,3-b]pyrazin-2-yl)piperazine-1-carboxamide
CID 53019972
1-N-(3-chlorophenyl)-4-N-(2-methyl-3-pyridinyl)piperazine-1,4-dicarboxamide
CID 167975602

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-4-[2-[(4-oxopyrido[1,2-a]pyrimidin-3-yl)amino]acetyl]piperazine-1-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-4-[2-[(4-oxopyrido[1,2-a]pyrimidin-3-yl)amino]acetyl]piperazine-1-carboxamide (CID 44782815) is N-(3-chlorophenyl)-4-[2-[(4-oxopyrido[1,2-a]pyrimidin-3-yl)amino]acetyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-4-[2-[(4-oxopyrido[1,2-a]pyrimidin-3-yl)amino]acetyl]piperazine-1-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-4-[2-[(4-oxopyrido[1,2-a]pyrimidin-3-yl)amino]acetyl]piperazine-1-carboxamide is O=C(CNc1cnc2ccccn2c1=O)N1CCN(C(=O)Nc2cccc(Cl)c2)CC1.
What is the InChIKey of N-(3-chlorophenyl)-4-[2-[(4-oxopyrido[1,2-a]pyrimidin-3-yl)amino]acetyl]piperazine-1-carboxamide?
The InChIKey is KMXWNXRJGWRDNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN6O3/c22-15-4-3-5-16(12-15)25-21(31)27-10-8-26(9-11-27)19(29)14-23-17-13-24-18-6-1-2-7-28(18)20(17)30/h1-7,12-13,23H,8-11,14H2,(H,25,31).
What are the key properties of N-(3-chlorophenyl)-4-[2-[(4-oxopyrido[1,2-a]pyrimidin-3-yl)amino]acetyl]piperazine-1-carboxamide?
N-(3-chlorophenyl)-4-[2-[(4-oxopyrido[1,2-a]pyrimidin-3-yl)amino]acetyl]piperazine-1-carboxamide has a molecular weight of 440.89 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-4-[2-[(4-oxopyrido[1,2-a]pyrimidin-3-yl)amino]acetyl]piperazine-1-carboxamide is sourced from PubChem (CID 44782815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).