2-(3-propanimidoyl-1H-pyrazol-5-yl)-7-(4-propylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one

C21H27N7O — CID 163855698

IUPAC2-(3-propanimidoyl-1H-pyrazol-5-yl)-7-(4-propylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one
SMILES[H]/N=C(\CC)c1cc(-c2cc(=O)n3cc(N4CCN(CCC)CC4)ccc3n2)[nH]n1
InChIInChI=1S/C21H27N7O/c1-3-7-26-8-10-27(11-9-26)15-5-6-20-23-18(13-21(29)28(20)14-15)19-12-17(24-25-19)16(22)4-2/h5-6,12-14,22H,3-4,7-11H2,1-2H3,(H,24,25)/b22-16+
InChIKeyOYCJDSPHSDKGTI-CJLVFECKSA-N
MW393.50 g/mol
LogP2.39
Rot. Bonds6

About 2-(3-propanimidoyl-1H-pyrazol-5-yl)-7-(4-propylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one

2-(3-propanimidoyl-1H-pyrazol-5-yl)-7-(4-propylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one (PubChem CID 163855698) has the molecular formula C21H27N7O and a molecular weight of 393.50 g/mol. Its IUPAC name is 2-(3-propanimidoyl-1H-pyrazol-5-yl)-7-(4-propylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-(3-propanimidoyl-1H-pyrazol-5-yl)-7-(4-propylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one
PubChem CID163855698
Molecular FormulaC21H27N7O
Molecular Weight393.50 g/mol
Exact Mass393.23
IUPAC Name2-(3-propanimidoyl-1H-pyrazol-5-yl)-7-(4-propylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one
SMILES[H]/N=C(\CC)c1cc(-c2cc(=O)n3cc(N4CCN(CCC)CC4)ccc3n2)[nH]n1
InChIInChI=1S/C21H27N7O/c1-3-7-26-8-10-27(11-9-26)15-5-6-20-23-18(13-21(29)28(20)14-15)19-12-17(24-25-19)16(22)4-2/h5-6,12-14,22H,3-4,7-11H2,1-2H3,(H,24,25)/b22-16+
InChIKeyOYCJDSPHSDKGTI-CJLVFECKSA-N
XLogP2.39
TPSA93.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.50
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-propanimidoyl-1H-pyrazol-5-yl)-7-(4-propylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-(3-propanimidoyl-1H-pyrazol-5-yl)-7-(4-propylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one (CID 163855698) is 2-(3-propanimidoyl-1H-pyrazol-5-yl)-7-(4-propylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-(3-propanimidoyl-1H-pyrazol-5-yl)-7-(4-propylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-(3-propanimidoyl-1H-pyrazol-5-yl)-7-(4-propylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one is [H]/N=C(\CC)c1cc(-c2cc(=O)n3cc(N4CCN(CCC)CC4)ccc3n2)[nH]n1.
What is the InChIKey of 2-(3-propanimidoyl-1H-pyrazol-5-yl)-7-(4-propylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is OYCJDSPHSDKGTI-CJLVFECKSA-N. The full InChI is InChI=1S/C21H27N7O/c1-3-7-26-8-10-27(11-9-26)15-5-6-20-23-18(13-21(29)28(20)14-15)19-12-17(24-25-19)16(22)4-2/h5-6,12-14,22H,3-4,7-11H2,1-2H3,(H,24,25)/b22-16+.
What are the key properties of 2-(3-propanimidoyl-1H-pyrazol-5-yl)-7-(4-propylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one?
2-(3-propanimidoyl-1H-pyrazol-5-yl)-7-(4-propylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 393.50 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-propanimidoyl-1H-pyrazol-5-yl)-7-(4-propylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 163855698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).