7-(4-piperazin-1-ylanilino)-3-propan-2-yl-2H-pyrimido[5,4-e][1,3]oxazin-4-one

C19H24N6O2 — CID 138530946

IUPAC7-(4-piperazin-1-ylanilino)-3-propan-2-yl-2H-pyrimido[5,4-e][1,3]oxazin-4-one
SMILESCC(C)N1COc2nc(Nc3ccc(N4CCNCC4)cc3)ncc2C1=O
InChIInChI=1S/C19H24N6O2/c1-13(2)25-12-27-17-16(18(25)26)11-21-19(23-17)22-14-3-5-15(6-4-14)24-9-7-20-8-10-24/h3-6,11,13,20H,7-10,12H2,1-2H3,(H,21,22,23)
InChIKeyITETVQBBYQKZLE-UHFFFAOYSA-N
MW368.44 g/mol
LogP1.83
Rot. Bonds4

About 7-(4-piperazin-1-ylanilino)-3-propan-2-yl-2H-pyrimido[5,4-e][1,3]oxazin-4-one

7-(4-piperazin-1-ylanilino)-3-propan-2-yl-2H-pyrimido[5,4-e][1,3]oxazin-4-one (PubChem CID 138530946) has the molecular formula C19H24N6O2 and a molecular weight of 368.44 g/mol. Its IUPAC name is 7-(4-piperazin-1-ylanilino)-3-propan-2-yl-2H-pyrimido[5,4-e][1,3]oxazin-4-one.

Molecular Properties

Compound Name7-(4-piperazin-1-ylanilino)-3-propan-2-yl-2H-pyrimido[5,4-e][1,3]oxazin-4-one
PubChem CID138530946
Molecular FormulaC19H24N6O2
Molecular Weight368.44 g/mol
Exact Mass368.20
IUPAC Name7-(4-piperazin-1-ylanilino)-3-propan-2-yl-2H-pyrimido[5,4-e][1,3]oxazin-4-one
SMILESCC(C)N1COc2nc(Nc3ccc(N4CCNCC4)cc3)ncc2C1=O
InChIInChI=1S/C19H24N6O2/c1-13(2)25-12-27-17-16(18(25)26)11-21-19(23-17)22-14-3-5-15(6-4-14)24-9-7-20-8-10-24/h3-6,11,13,20H,7-10,12H2,1-2H3,(H,21,22,23)
InChIKeyITETVQBBYQKZLE-UHFFFAOYSA-N
XLogP1.83
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-cyclopropyl-7-(4-piperazin-1-ylanilino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one
CID 138531055
8-methyl-2-(4-piperazin-1-ylanilino)-6,7-dihydropyrimido[4,5-d]pyrimidin-5-one
CID 142733067
3-(2,6-dichlorophenyl)-7-(3,5-dimethyl-4-piperazin-1-ylanilino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one
CID 138521486
3-(2,6-dichlorophenyl)-7-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one
CID 138521598
3-(2-chloro-6-fluorophenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one
CID 138521456
3-methyl-2,2-dioxo-N-(4-piperazin-1-ylphenyl)-1-propan-2-ylpyrimido[4,5-c]thiazin-7-amine
CID 10237895
3-(2,6-dichlorophenyl)-7-[4-(4-hydroxypiperidin-1-yl)anilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one
CID 138521527
9-pentan-3-yl-2-(4-piperazin-1-ylanilino)-7H-purin-8-one
CID 58016031
N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine
CID 82513989
6-(2,6-dichlorophenyl)-8-ethyl-2-(4-piperazin-1-ylanilino)-7H-pyrimido[4,5-d]pyrimidin-5-one
CID 118189130
N-(4-piperazin-1-ylphenyl)-9-propan-2-yl-7H-pyrrolo[3,4-h]quinazolin-2-amine
CID 167674771
3-(2,6-dichlorophenyl)-7-[4-(4-methylimidazol-1-yl)anilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one
CID 138530442

Frequently Asked Questions

What is the IUPAC name of 7-(4-piperazin-1-ylanilino)-3-propan-2-yl-2H-pyrimido[5,4-e][1,3]oxazin-4-one?
The IUPAC name of 7-(4-piperazin-1-ylanilino)-3-propan-2-yl-2H-pyrimido[5,4-e][1,3]oxazin-4-one (CID 138530946) is 7-(4-piperazin-1-ylanilino)-3-propan-2-yl-2H-pyrimido[5,4-e][1,3]oxazin-4-one.
What is the SMILES notation for 7-(4-piperazin-1-ylanilino)-3-propan-2-yl-2H-pyrimido[5,4-e][1,3]oxazin-4-one?
The canonical SMILES for 7-(4-piperazin-1-ylanilino)-3-propan-2-yl-2H-pyrimido[5,4-e][1,3]oxazin-4-one is CC(C)N1COc2nc(Nc3ccc(N4CCNCC4)cc3)ncc2C1=O.
What is the InChIKey of 7-(4-piperazin-1-ylanilino)-3-propan-2-yl-2H-pyrimido[5,4-e][1,3]oxazin-4-one?
The InChIKey is ITETVQBBYQKZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O2/c1-13(2)25-12-27-17-16(18(25)26)11-21-19(23-17)22-14-3-5-15(6-4-14)24-9-7-20-8-10-24/h3-6,11,13,20H,7-10,12H2,1-2H3,(H,21,22,23).
What are the key properties of 7-(4-piperazin-1-ylanilino)-3-propan-2-yl-2H-pyrimido[5,4-e][1,3]oxazin-4-one?
7-(4-piperazin-1-ylanilino)-3-propan-2-yl-2H-pyrimido[5,4-e][1,3]oxazin-4-one has a molecular weight of 368.44 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-piperazin-1-ylanilino)-3-propan-2-yl-2H-pyrimido[5,4-e][1,3]oxazin-4-one is sourced from PubChem (CID 138530946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).