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

C19H22N6O2 — CID 138531055

IUPAC3-cyclopropyl-7-(4-piperazin-1-ylanilino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one
SMILESO=C1c2cnc(Nc3ccc(N4CCNCC4)cc3)nc2OCN1C1CC1
InChIInChI=1S/C19H22N6O2/c26-18-16-11-21-19(23-17(16)27-12-25(18)15-5-6-15)22-13-1-3-14(4-2-13)24-9-7-20-8-10-24/h1-4,11,15,20H,5-10,12H2,(H,21,22,23)
InChIKeyHMPSRQKNKCLTOY-UHFFFAOYSA-N
MW366.43 g/mol
LogP1.58
Rot. Bonds4

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

3-cyclopropyl-7-(4-piperazin-1-ylanilino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one (PubChem CID 138531055) has the molecular formula C19H22N6O2 and a molecular weight of 366.43 g/mol. Its IUPAC name is 3-cyclopropyl-7-(4-piperazin-1-ylanilino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one.

Molecular Properties

Compound Name3-cyclopropyl-7-(4-piperazin-1-ylanilino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one
PubChem CID138531055
Molecular FormulaC19H22N6O2
Molecular Weight366.43 g/mol
Exact Mass366.18
IUPAC Name3-cyclopropyl-7-(4-piperazin-1-ylanilino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one
SMILESO=C1c2cnc(Nc3ccc(N4CCNCC4)cc3)nc2OCN1C1CC1
InChIInChI=1S/C19H22N6O2/c26-18-16-11-21-19(23-17(16)27-12-25(18)15-5-6-15)22-13-1-3-14(4-2-13)24-9-7-20-8-10-24/h1-4,11,15,20H,5-10,12H2,(H,21,22,23)
InChIKeyHMPSRQKNKCLTOY-UHFFFAOYSA-N
XLogP1.58
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 51.58
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

7-(4-piperazin-1-ylanilino)-3-propan-2-yl-2H-pyrimido[5,4-e][1,3]oxazin-4-one
CID 138530946
8-methyl-2-(4-piperazin-1-ylanilino)-6,7-dihydropyrimido[4,5-d]pyrimidin-5-one
CID 142733067
3-(2,6-dichlorophenyl)-7-[4-(4-hydroxypiperidin-1-yl)anilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one
CID 138521527
3-(2,6-dichlorophenyl)-7-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one
CID 138521598
8-cyclopentyl-2-(4-piperazin-1-ylanilino)-6,8-dihydro-5H-quinazolin-7-one
CID 10135072
7-cyclopentyl-5,5-dimethyl-2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidin-6-one
CID 58015854
3-(2,6-dichlorophenyl)-7-(3,5-dimethyl-4-piperazin-1-ylanilino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one
CID 138521486
1-cyclohexyl-N-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 59686636
3-(2-chloro-6-fluorophenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one
CID 138521456
8-cyclopentyl-6-fluoro-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;hydrochloride
CID 134135542
N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine
CID 82513989
8-(2-adamantyl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 151718666

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-7-(4-piperazin-1-ylanilino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one?
The IUPAC name of 3-cyclopropyl-7-(4-piperazin-1-ylanilino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one (CID 138531055) is 3-cyclopropyl-7-(4-piperazin-1-ylanilino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one.
What is the SMILES notation for 3-cyclopropyl-7-(4-piperazin-1-ylanilino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one?
The canonical SMILES for 3-cyclopropyl-7-(4-piperazin-1-ylanilino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one is O=C1c2cnc(Nc3ccc(N4CCNCC4)cc3)nc2OCN1C1CC1.
What is the InChIKey of 3-cyclopropyl-7-(4-piperazin-1-ylanilino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one?
The InChIKey is HMPSRQKNKCLTOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O2/c26-18-16-11-21-19(23-17(16)27-12-25(18)15-5-6-15)22-13-1-3-14(4-2-13)24-9-7-20-8-10-24/h1-4,11,15,20H,5-10,12H2,(H,21,22,23).
What are the key properties of 3-cyclopropyl-7-(4-piperazin-1-ylanilino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one?
3-cyclopropyl-7-(4-piperazin-1-ylanilino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one has a molecular weight of 366.43 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-7-(4-piperazin-1-ylanilino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one is sourced from PubChem (CID 138531055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).