8-cyclopentyl-2-[4-(4-hydroxypiperidin-1-yl)anilino]-6,6-dimethylpyrimido[5,4-b][1,4]oxazin-7-one

C24H31N5O3 — CID 175313511

IUPAC8-cyclopentyl-2-[4-(4-hydroxypiperidin-1-yl)anilino]-6,6-dimethylpyrimido[5,4-b][1,4]oxazin-7-one
SMILESCC1(C)Oc2cnc(Nc3ccc(N4CCC(O)CC4)cc3)nc2N(C2CCCC2)C1=O
InChIInChI=1S/C24H31N5O3/c1-24(2)22(31)29(18-5-3-4-6-18)21-20(32-24)15-25-23(27-21)26-16-7-9-17(10-8-16)28-13-11-19(30)12-14-28/h7-10,15,18-19,30H,3-6,11-14H2,1-2H3,(H,25,26,27)
InChIKeyPAYAWRSPQRIUOC-UHFFFAOYSA-N
MW437.54 g/mol
LogP3.63
Rot. Bonds4

About 8-cyclopentyl-2-[4-(4-hydroxypiperidin-1-yl)anilino]-6,6-dimethylpyrimido[5,4-b][1,4]oxazin-7-one

8-cyclopentyl-2-[4-(4-hydroxypiperidin-1-yl)anilino]-6,6-dimethylpyrimido[5,4-b][1,4]oxazin-7-one (PubChem CID 175313511) has the molecular formula C24H31N5O3 and a molecular weight of 437.54 g/mol. Its IUPAC name is 8-cyclopentyl-2-[4-(4-hydroxypiperidin-1-yl)anilino]-6,6-dimethylpyrimido[5,4-b][1,4]oxazin-7-one.

Molecular Properties

Compound Name8-cyclopentyl-2-[4-(4-hydroxypiperidin-1-yl)anilino]-6,6-dimethylpyrimido[5,4-b][1,4]oxazin-7-one
PubChem CID175313511
Molecular FormulaC24H31N5O3
Molecular Weight437.54 g/mol
Exact Mass437.24
IUPAC Name8-cyclopentyl-2-[4-(4-hydroxypiperidin-1-yl)anilino]-6,6-dimethylpyrimido[5,4-b][1,4]oxazin-7-one
SMILESCC1(C)Oc2cnc(Nc3ccc(N4CCC(O)CC4)cc3)nc2N(C2CCCC2)C1=O
InChIInChI=1S/C24H31N5O3/c1-24(2)22(31)29(18-5-3-4-6-18)21-20(32-24)15-25-23(27-21)26-16-7-9-17(10-8-16)28-13-11-19(30)12-14-28/h7-10,15,18-19,30H,3-6,11-14H2,1-2H3,(H,25,26,27)
InChIKeyPAYAWRSPQRIUOC-UHFFFAOYSA-N
XLogP3.63
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 53.63
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

8-cyclopentyl-6,6-dimethyl-2-(4-methylsulfonylanilino)pyrimido[5,4-b][1,4]oxazin-7-one
CID 177232987
8-cyclopentyl-6,6-dimethyl-2-[4-[(methylsulfonimidoyl)amino]anilino]pyrimido[5,4-b][1,4]oxazin-7-one
CID 177232864
4-[(8-cyclopentyl-6,6-dimethyl-7-oxopyrimido[5,4-b][1,4]oxazin-2-yl)amino]-N,N-dimethylbenzenesulfonamide
CID 177232907
8-cyclopentyl-6,6-dimethyl-2-(4-piperidin-1-yl-2-propan-2-yloxyanilino)pyrimido[5,4-b][1,4]oxazin-7-one
CID 174297289
8-cyclopentyl-6,6-dimethyl-2-[[1-[(3S)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimido[5,4-b][1,4]oxazin-7-one
CID 177232776
7-cyclopentyl-5,5-dimethyl-2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidin-6-one
CID 58015854
2-[4-(4-acetylpiperazin-1-yl)-2-(2,2,2-trifluoroethoxy)anilino]-8-cyclopentyl-6,6-dimethylpyrimido[5,4-b][1,4]oxazin-7-one
CID 174297087
4-[[6,6-dimethyl-7-oxo-8-[(3S)-oxolan-3-yl]pyrimido[5,4-b][1,4]oxazin-2-yl]amino]benzenesulfonamide
CID 177232878
2-[2-methoxy-4-(4-methylpiperidin-1-yl)anilino]-6,6-dimethyl-8-(oxolan-3-yl)pyrimido[5,4-b][1,4]oxazin-7-one
CID 175313493
8'-cyclopentyl-2'-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]spiro[cyclopropane-1,6'-pyrimido[5,4-b][1,4]oxazine]-7'-one
CID 137497314
8-cyclopentyl-2-[2-methoxy-4-(1-methylpyrazol-4-yl)anilino]-6,6-dimethylpyrimido[5,4-b][1,4]oxazin-7-one
CID 174297090
6-[[8-[3-[[(6S)-8-cyclopentyl-2-[4-(methanesulfonamido)anilino]-6-methyl-7-oxopyrimido[5,4-b][1,4]oxazin-6-yl]methyl]cyclopentyl]-6,6-dimethyl-7-oxopyrimido[5,4-b][1,4]oxazin-2-yl]amino]pyridine-3-sulfonamide
CID 177232871

Frequently Asked Questions

What is the IUPAC name of 8-cyclopentyl-2-[4-(4-hydroxypiperidin-1-yl)anilino]-6,6-dimethylpyrimido[5,4-b][1,4]oxazin-7-one?
The IUPAC name of 8-cyclopentyl-2-[4-(4-hydroxypiperidin-1-yl)anilino]-6,6-dimethylpyrimido[5,4-b][1,4]oxazin-7-one (CID 175313511) is 8-cyclopentyl-2-[4-(4-hydroxypiperidin-1-yl)anilino]-6,6-dimethylpyrimido[5,4-b][1,4]oxazin-7-one.
What is the SMILES notation for 8-cyclopentyl-2-[4-(4-hydroxypiperidin-1-yl)anilino]-6,6-dimethylpyrimido[5,4-b][1,4]oxazin-7-one?
The canonical SMILES for 8-cyclopentyl-2-[4-(4-hydroxypiperidin-1-yl)anilino]-6,6-dimethylpyrimido[5,4-b][1,4]oxazin-7-one is CC1(C)Oc2cnc(Nc3ccc(N4CCC(O)CC4)cc3)nc2N(C2CCCC2)C1=O.
What is the InChIKey of 8-cyclopentyl-2-[4-(4-hydroxypiperidin-1-yl)anilino]-6,6-dimethylpyrimido[5,4-b][1,4]oxazin-7-one?
The InChIKey is PAYAWRSPQRIUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O3/c1-24(2)22(31)29(18-5-3-4-6-18)21-20(32-24)15-25-23(27-21)26-16-7-9-17(10-8-16)28-13-11-19(30)12-14-28/h7-10,15,18-19,30H,3-6,11-14H2,1-2H3,(H,25,26,27).
What are the key properties of 8-cyclopentyl-2-[4-(4-hydroxypiperidin-1-yl)anilino]-6,6-dimethylpyrimido[5,4-b][1,4]oxazin-7-one?
8-cyclopentyl-2-[4-(4-hydroxypiperidin-1-yl)anilino]-6,6-dimethylpyrimido[5,4-b][1,4]oxazin-7-one has a molecular weight of 437.54 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopentyl-2-[4-(4-hydroxypiperidin-1-yl)anilino]-6,6-dimethylpyrimido[5,4-b][1,4]oxazin-7-one is sourced from PubChem (CID 175313511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).