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

C24H32N6O2 — CID 164629040

IUPAC1-cyclopentyl-7-(4-piperazin-1-ylanilino)-4-propan-2-yl-4H-pyrimido[4,5-d][1,3]oxazin-2-one
SMILESCC(C)C1OC(=O)N(C2CCCC2)c2nc(Nc3ccc(N4CCNCC4)cc3)ncc21
InChIInChI=1S/C24H32N6O2/c1-16(2)21-20-15-26-23(28-22(20)30(24(31)32-21)19-5-3-4-6-19)27-17-7-9-18(10-8-17)29-13-11-25-12-14-29/h7-10,15-16,19,21,25H,3-6,11-14H2,1-2H3,(H,26,27,28)
InChIKeyWUQMATMEVQEOIT-UHFFFAOYSA-N
MW436.56 g/mol
LogP4.23
Rot. Bonds5

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

1-cyclopentyl-7-(4-piperazin-1-ylanilino)-4-propan-2-yl-4H-pyrimido[4,5-d][1,3]oxazin-2-one (PubChem CID 164629040) has the molecular formula C24H32N6O2 and a molecular weight of 436.56 g/mol. Its IUPAC name is 1-cyclopentyl-7-(4-piperazin-1-ylanilino)-4-propan-2-yl-4H-pyrimido[4,5-d][1,3]oxazin-2-one.

Molecular Properties

Compound Name1-cyclopentyl-7-(4-piperazin-1-ylanilino)-4-propan-2-yl-4H-pyrimido[4,5-d][1,3]oxazin-2-one
PubChem CID164629040
Molecular FormulaC24H32N6O2
Molecular Weight436.56 g/mol
Exact Mass436.26
IUPAC Name1-cyclopentyl-7-(4-piperazin-1-ylanilino)-4-propan-2-yl-4H-pyrimido[4,5-d][1,3]oxazin-2-one
SMILESCC(C)C1OC(=O)N(C2CCCC2)c2nc(Nc3ccc(N4CCNCC4)cc3)ncc21
InChIInChI=1S/C24H32N6O2/c1-16(2)21-20-15-26-23(28-22(20)30(24(31)32-21)19-5-3-4-6-19)27-17-7-9-18(10-8-17)29-13-11-25-12-14-29/h7-10,15-16,19,21,25H,3-6,11-14H2,1-2H3,(H,26,27,28)
InChIKeyWUQMATMEVQEOIT-UHFFFAOYSA-N
XLogP4.23
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 54.23
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

LY3410738
CID 135125140
2-Aminoquinazoline 31
CID 5330329
Pyrido[2,3-d]pyrimidin-7-one 6
CID 5330334
Pyrido[2,3-d]pyrimidin-7-one 11
CID 5330338
Pyrido[2,3-d]pyrimidin-7-one 15
CID 5330342
Pyrido[2,3-d]pyrimidin-7-one 16
CID 5330343
Pyrido[2,3-d]pyrimidin-7-one 17
CID 5330344
Pyrido[2,3-d]pyrimidin-7-one 22
CID 5330349
Pyrido[2,3-d]pyrimidin-7-one 23
CID 5330350
Pyrido[2,3-d]pyrimidin-7-one 25
CID 5330352
Pyrido[2,3-d]pyrimidin-7-one 33
CID 5330358
Pyrido-[2,3-d]-pyrimidin-7-one 37
CID 5330280

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-7-(4-piperazin-1-ylanilino)-4-propan-2-yl-4H-pyrimido[4,5-d][1,3]oxazin-2-one?
The IUPAC name of 1-cyclopentyl-7-(4-piperazin-1-ylanilino)-4-propan-2-yl-4H-pyrimido[4,5-d][1,3]oxazin-2-one (CID 164629040) is 1-cyclopentyl-7-(4-piperazin-1-ylanilino)-4-propan-2-yl-4H-pyrimido[4,5-d][1,3]oxazin-2-one.
What is the SMILES notation for 1-cyclopentyl-7-(4-piperazin-1-ylanilino)-4-propan-2-yl-4H-pyrimido[4,5-d][1,3]oxazin-2-one?
The canonical SMILES for 1-cyclopentyl-7-(4-piperazin-1-ylanilino)-4-propan-2-yl-4H-pyrimido[4,5-d][1,3]oxazin-2-one is CC(C)C1OC(=O)N(C2CCCC2)c2nc(Nc3ccc(N4CCNCC4)cc3)ncc21.
What is the InChIKey of 1-cyclopentyl-7-(4-piperazin-1-ylanilino)-4-propan-2-yl-4H-pyrimido[4,5-d][1,3]oxazin-2-one?
The InChIKey is WUQMATMEVQEOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O2/c1-16(2)21-20-15-26-23(28-22(20)30(24(31)32-21)19-5-3-4-6-19)27-17-7-9-18(10-8-17)29-13-11-25-12-14-29/h7-10,15-16,19,21,25H,3-6,11-14H2,1-2H3,(H,26,27,28).
What are the key properties of 1-cyclopentyl-7-(4-piperazin-1-ylanilino)-4-propan-2-yl-4H-pyrimido[4,5-d][1,3]oxazin-2-one?
1-cyclopentyl-7-(4-piperazin-1-ylanilino)-4-propan-2-yl-4H-pyrimido[4,5-d][1,3]oxazin-2-one has a molecular weight of 436.56 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-7-(4-piperazin-1-ylanilino)-4-propan-2-yl-4H-pyrimido[4,5-d][1,3]oxazin-2-one is sourced from PubChem (CID 164629040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).