2-(3-chloroanilino)-3-(hydroxymethyl)-8-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one;methane

C21H26ClN5O2 — CID 158629581

IUPAC2-(3-chloroanilino)-3-(hydroxymethyl)-8-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one;methane
SMILESC.CN1CCN(c2ccn3c(=O)c(CO)c(Nc4cccc(Cl)c4)nc3c2)CC1
InChIInChI=1S/C20H22ClN5O2.CH4/c1-24-7-9-25(10-8-24)16-5-6-26-18(12-16)23-19(17(13-27)20(26)28)22-15-4-2-3-14(21)11-15;/h2-6,11-12,22,27H,7-10,13H2,1H3;1H4
InChIKeyHZAGMXNAHAIKOQ-UHFFFAOYSA-N
MW415.93 g/mol
LogP2.97
Rot. Bonds4

About 2-(3-chloroanilino)-3-(hydroxymethyl)-8-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one;methane

2-(3-chloroanilino)-3-(hydroxymethyl)-8-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one;methane (PubChem CID 158629581) has the molecular formula C21H26ClN5O2 and a molecular weight of 415.93 g/mol. Its IUPAC name is 2-(3-chloroanilino)-3-(hydroxymethyl)-8-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one;methane.

Molecular Properties

Compound Name2-(3-chloroanilino)-3-(hydroxymethyl)-8-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one;methane
PubChem CID158629581
Molecular FormulaC21H26ClN5O2
Molecular Weight415.93 g/mol
Exact Mass415.18
IUPAC Name2-(3-chloroanilino)-3-(hydroxymethyl)-8-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one;methane
SMILESC.CN1CCN(c2ccn3c(=O)c(CO)c(Nc4cccc(Cl)c4)nc3c2)CC1
InChIInChI=1S/C20H22ClN5O2.CH4/c1-24-7-9-25(10-8-24)16-5-6-26-18(12-16)23-19(17(13-27)20(26)28)22-15-4-2-3-14(21)11-15;/h2-6,11-12,22,27H,7-10,13H2,1H3;1H4
InChIKeyHZAGMXNAHAIKOQ-UHFFFAOYSA-N
XLogP2.97
TPSA73.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.93
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-(3-chloroanilino)-3-(hydroxymethyl)-8-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one;methane 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-(3-chlorophenyl)-6-(4-methylpiperazin-1-yl)-1,4-dihydroindeno[2,1-d]pyrazol-3-amine
CID 18445612
3-(hydroxymethyl)-2-[3-(trifluoromethoxy)anilino]pyrido[1,2-a]pyrimidin-4-one;methane
CID 161294407
[5-(3-chloroanilino)-2H-triazol-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 50929336
N-(3-chlorophenyl)-6-(4-methylpiperazin-1-yl)-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine
CID 17017200
1-(3-chlorophenyl)-4-methyl-1,4-diazepane
CID 141138557
2-(2-chloroanilino)-3-(hydroxymethyl)pyrido[1,2-a]pyrimidin-4-one
CID 58357536
2-(3-chloroanilino)imidazo[1,2-a]pyridine-3-carboxylic acid
CID 63537134
N-(3-chlorophenyl)-1-methyl-5-pyrrol-1-ylindazol-3-amine
CID 69197876
2-(3-chloroanilino)-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxylic acid
CID 44612424
N-(3-chlorophenyl)-6-(4-methylpiperazin-1-yl)pyridazine-3-carboxamide
CID 109116216
N-(3-chlorophenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
CID 108944416
8-(4-methylpiperazin-1-yl)quinolizin-4-one
CID 140972677

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloroanilino)-3-(hydroxymethyl)-8-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one;methane?
The IUPAC name of 2-(3-chloroanilino)-3-(hydroxymethyl)-8-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one;methane (CID 158629581) is 2-(3-chloroanilino)-3-(hydroxymethyl)-8-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one;methane.
What is the SMILES notation for 2-(3-chloroanilino)-3-(hydroxymethyl)-8-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one;methane?
The canonical SMILES for 2-(3-chloroanilino)-3-(hydroxymethyl)-8-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one;methane is C.CN1CCN(c2ccn3c(=O)c(CO)c(Nc4cccc(Cl)c4)nc3c2)CC1.
What is the InChIKey of 2-(3-chloroanilino)-3-(hydroxymethyl)-8-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one;methane?
The InChIKey is HZAGMXNAHAIKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O2.CH4/c1-24-7-9-25(10-8-24)16-5-6-26-18(12-16)23-19(17(13-27)20(26)28)22-15-4-2-3-14(21)11-15;/h2-6,11-12,22,27H,7-10,13H2,1H3;1H4.
What are the key properties of 2-(3-chloroanilino)-3-(hydroxymethyl)-8-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one;methane?
2-(3-chloroanilino)-3-(hydroxymethyl)-8-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one;methane has a molecular weight of 415.93 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloroanilino)-3-(hydroxymethyl)-8-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one;methane is sourced from PubChem (CID 158629581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).