7-[1-[4-(2,6-diazaspiro[3.3]heptan-2-ylmethyl)phenyl]ethylamino]-1-propan-2-yl-4H-pyrimido[4,5-d][1,3]oxazin-2-one

C23H30N6O2 — CID 145240067

IUPAC7-[1-[4-(2,6-diazaspiro[3.3]heptan-2-ylmethyl)phenyl]ethylamino]-1-propan-2-yl-4H-pyrimido[4,5-d][1,3]oxazin-2-one
SMILESCC(Nc1ncc2c(n1)N(C(C)C)C(=O)OC2)c1ccc(CN2CC3(CNC3)C2)cc1
InChIInChI=1S/C23H30N6O2/c1-15(2)29-20-19(10-31-22(29)30)8-25-21(27-20)26-16(3)18-6-4-17(5-7-18)9-28-13-23(14-28)11-24-12-23/h4-8,15-16,24H,9-14H2,1-3H3,(H,25,26,27)
InChIKeyDTMLEIFRCYLITP-UHFFFAOYSA-N
MW422.53 g/mol
LogP2.92
Rot. Bonds6

About 7-[1-[4-(2,6-diazaspiro[3.3]heptan-2-ylmethyl)phenyl]ethylamino]-1-propan-2-yl-4H-pyrimido[4,5-d][1,3]oxazin-2-one

7-[1-[4-(2,6-diazaspiro[3.3]heptan-2-ylmethyl)phenyl]ethylamino]-1-propan-2-yl-4H-pyrimido[4,5-d][1,3]oxazin-2-one (PubChem CID 145240067) has the molecular formula C23H30N6O2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 7-[1-[4-(2,6-diazaspiro[3.3]heptan-2-ylmethyl)phenyl]ethylamino]-1-propan-2-yl-4H-pyrimido[4,5-d][1,3]oxazin-2-one.

Molecular Properties

Compound Name7-[1-[4-(2,6-diazaspiro[3.3]heptan-2-ylmethyl)phenyl]ethylamino]-1-propan-2-yl-4H-pyrimido[4,5-d][1,3]oxazin-2-one
PubChem CID145240067
Molecular FormulaC23H30N6O2
Molecular Weight422.53 g/mol
Exact Mass422.24
IUPAC Name7-[1-[4-(2,6-diazaspiro[3.3]heptan-2-ylmethyl)phenyl]ethylamino]-1-propan-2-yl-4H-pyrimido[4,5-d][1,3]oxazin-2-one
SMILESCC(Nc1ncc2c(n1)N(C(C)C)C(=O)OC2)c1ccc(CN2CC3(CNC3)C2)cc1
InChIInChI=1S/C23H30N6O2/c1-15(2)29-20-19(10-31-22(29)30)8-25-21(27-20)26-16(3)18-6-4-17(5-7-18)9-28-13-23(14-28)11-24-12-23/h4-8,15-16,24H,9-14H2,1-3H3,(H,25,26,27)
InChIKeyDTMLEIFRCYLITP-UHFFFAOYSA-N
XLogP2.92
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 7-[1-[4-(2,6-diazaspiro[3.3]heptan-2-ylmethyl)phenyl]ethylamino]-1-propan-2-yl-4H-pyrimido[4,5-d][1,3]oxazin-2-one with MolForge

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Related Compounds

7-[1-[4-(piperazin-1-ylmethyl)phenyl]ethylamino]-1-propan-2-yl-4H-pyrimido[4,5-d][1,3]oxazin-2-one
CID 146234127
7-[1-[4-(chloromethyl)phenyl]ethylamino]-1-propan-2-yl-4H-pyrimido[4,5-d][1,3]oxazin-2-one
CID 146216143
1-[(2R)-1-hydroxypropan-2-yl]-7-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one
CID 126540353
1-propan-2-yl-7-[[(1S)-1-[4-[1-(2-prop-2-enoyl-2,6-diazaspiro[3.3]heptan-6-yl)propyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one
CID 168786832
tert-butyl 4-[[4-[1-[(1-ethyl-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl)amino]ethyl]phenyl]methyl]piperazine-1-carboxylate
CID 126540328
CID 140867267
CID 140867267
tert-butyl 4-[[4-[(1S)-1-[[1-(2-methylpropyl)-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylate
CID 126540302
CID 140867290
CID 140867290
7-[1-[4-(1-chloro-2-cyclopropylethyl)phenyl]ethylamino]-1-ethyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one
CID 146442614
4-[[4-[(1S)-1-[(1-ethyl-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl)amino]ethyl]phenyl]methyl-methylamino]piperidine-1-carboxylic acid
CID 146216170
1-ethyl-7-[[(1S)-1-[3-fluoro-4-(hydroxymethyl)phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one
CID 126540022
7-[[(1S)-1-[4-[cyclopentyl-(2-prop-2-enoyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]phenyl]ethyl]amino]-1-ethyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one
CID 168786838

Frequently Asked Questions

What is the IUPAC name of 7-[1-[4-(2,6-diazaspiro[3.3]heptan-2-ylmethyl)phenyl]ethylamino]-1-propan-2-yl-4H-pyrimido[4,5-d][1,3]oxazin-2-one?
The IUPAC name of 7-[1-[4-(2,6-diazaspiro[3.3]heptan-2-ylmethyl)phenyl]ethylamino]-1-propan-2-yl-4H-pyrimido[4,5-d][1,3]oxazin-2-one (CID 145240067) is 7-[1-[4-(2,6-diazaspiro[3.3]heptan-2-ylmethyl)phenyl]ethylamino]-1-propan-2-yl-4H-pyrimido[4,5-d][1,3]oxazin-2-one.
What is the SMILES notation for 7-[1-[4-(2,6-diazaspiro[3.3]heptan-2-ylmethyl)phenyl]ethylamino]-1-propan-2-yl-4H-pyrimido[4,5-d][1,3]oxazin-2-one?
The canonical SMILES for 7-[1-[4-(2,6-diazaspiro[3.3]heptan-2-ylmethyl)phenyl]ethylamino]-1-propan-2-yl-4H-pyrimido[4,5-d][1,3]oxazin-2-one is CC(Nc1ncc2c(n1)N(C(C)C)C(=O)OC2)c1ccc(CN2CC3(CNC3)C2)cc1.
What is the InChIKey of 7-[1-[4-(2,6-diazaspiro[3.3]heptan-2-ylmethyl)phenyl]ethylamino]-1-propan-2-yl-4H-pyrimido[4,5-d][1,3]oxazin-2-one?
The InChIKey is DTMLEIFRCYLITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O2/c1-15(2)29-20-19(10-31-22(29)30)8-25-21(27-20)26-16(3)18-6-4-17(5-7-18)9-28-13-23(14-28)11-24-12-23/h4-8,15-16,24H,9-14H2,1-3H3,(H,25,26,27).
What are the key properties of 7-[1-[4-(2,6-diazaspiro[3.3]heptan-2-ylmethyl)phenyl]ethylamino]-1-propan-2-yl-4H-pyrimido[4,5-d][1,3]oxazin-2-one?
7-[1-[4-(2,6-diazaspiro[3.3]heptan-2-ylmethyl)phenyl]ethylamino]-1-propan-2-yl-4H-pyrimido[4,5-d][1,3]oxazin-2-one has a molecular weight of 422.53 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-[4-(2,6-diazaspiro[3.3]heptan-2-ylmethyl)phenyl]ethylamino]-1-propan-2-yl-4H-pyrimido[4,5-d][1,3]oxazin-2-one is sourced from PubChem (CID 145240067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).