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

C25H34N6O2 — CID 164612861

IUPAC1-cyclopentyl-7-[4-(4-methylpiperazin-1-yl)anilino]-4-propan-2-yl-4H-pyrimido[4,5-d][1,3]oxazin-2-one
SMILESCC(C)C1OC(=O)N(C2CCCC2)c2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc21
InChIInChI=1S/C25H34N6O2/c1-17(2)22-21-16-26-24(28-23(21)31(25(32)33-22)20-6-4-5-7-20)27-18-8-10-19(11-9-18)30-14-12-29(3)13-15-30/h8-11,16-17,20,22H,4-7,12-15H2,1-3H3,(H,26,27,28)
InChIKeyLSVFBVIPBGBAEI-UHFFFAOYSA-N
MW450.59 g/mol
LogP4.57
Rot. Bonds5

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

1-cyclopentyl-7-[4-(4-methylpiperazin-1-yl)anilino]-4-propan-2-yl-4H-pyrimido[4,5-d][1,3]oxazin-2-one (PubChem CID 164612861) has the molecular formula C25H34N6O2 and a molecular weight of 450.59 g/mol. Its IUPAC name is 1-cyclopentyl-7-[4-(4-methylpiperazin-1-yl)anilino]-4-propan-2-yl-4H-pyrimido[4,5-d][1,3]oxazin-2-one.

Molecular Properties

Compound Name1-cyclopentyl-7-[4-(4-methylpiperazin-1-yl)anilino]-4-propan-2-yl-4H-pyrimido[4,5-d][1,3]oxazin-2-one
PubChem CID164612861
Molecular FormulaC25H34N6O2
Molecular Weight450.59 g/mol
Exact Mass450.27
IUPAC Name1-cyclopentyl-7-[4-(4-methylpiperazin-1-yl)anilino]-4-propan-2-yl-4H-pyrimido[4,5-d][1,3]oxazin-2-one
SMILESCC(C)C1OC(=O)N(C2CCCC2)c2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc21
InChIInChI=1S/C25H34N6O2/c1-17(2)22-21-16-26-24(28-23(21)31(25(32)33-22)20-6-4-5-7-20)27-18-8-10-19(11-9-18)30-14-12-29(3)13-15-30/h8-11,16-17,20,22H,4-7,12-15H2,1-3H3,(H,26,27,28)
InChIKeyLSVFBVIPBGBAEI-UHFFFAOYSA-N
XLogP4.57
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.59
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-7-[4-(4-methylpiperazin-1-yl)anilino]-4-propan-2-yl-4H-pyrimido[4,5-d][1,3]oxazin-2-one?
The IUPAC name of 1-cyclopentyl-7-[4-(4-methylpiperazin-1-yl)anilino]-4-propan-2-yl-4H-pyrimido[4,5-d][1,3]oxazin-2-one (CID 164612861) is 1-cyclopentyl-7-[4-(4-methylpiperazin-1-yl)anilino]-4-propan-2-yl-4H-pyrimido[4,5-d][1,3]oxazin-2-one.
What is the SMILES notation for 1-cyclopentyl-7-[4-(4-methylpiperazin-1-yl)anilino]-4-propan-2-yl-4H-pyrimido[4,5-d][1,3]oxazin-2-one?
The canonical SMILES for 1-cyclopentyl-7-[4-(4-methylpiperazin-1-yl)anilino]-4-propan-2-yl-4H-pyrimido[4,5-d][1,3]oxazin-2-one is CC(C)C1OC(=O)N(C2CCCC2)c2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc21.
What is the InChIKey of 1-cyclopentyl-7-[4-(4-methylpiperazin-1-yl)anilino]-4-propan-2-yl-4H-pyrimido[4,5-d][1,3]oxazin-2-one?
The InChIKey is LSVFBVIPBGBAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O2/c1-17(2)22-21-16-26-24(28-23(21)31(25(32)33-22)20-6-4-5-7-20)27-18-8-10-19(11-9-18)30-14-12-29(3)13-15-30/h8-11,16-17,20,22H,4-7,12-15H2,1-3H3,(H,26,27,28).
What are the key properties of 1-cyclopentyl-7-[4-(4-methylpiperazin-1-yl)anilino]-4-propan-2-yl-4H-pyrimido[4,5-d][1,3]oxazin-2-one?
1-cyclopentyl-7-[4-(4-methylpiperazin-1-yl)anilino]-4-propan-2-yl-4H-pyrimido[4,5-d][1,3]oxazin-2-one has a molecular weight of 450.59 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-7-[4-(4-methylpiperazin-1-yl)anilino]-4-propan-2-yl-4H-pyrimido[4,5-d][1,3]oxazin-2-one is sourced from PubChem (CID 164612861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).