1-(2-methylpropyl)-7-[[(1S)-1-[4-[(1-prop-2-enoylazetidin-3-yl)oxymethyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one

C25H31N5O4 — CID 126540358

IUPAC1-(2-methylpropyl)-7-[[(1S)-1-[4-[(1-prop-2-enoylazetidin-3-yl)oxymethyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one
SMILESC=CC(=O)N1CC(OCc2ccc([C@H](C)Nc3ncc4c(n3)N(CC(C)C)C(=O)OC4)cc2)C1
InChIInChI=1S/C25H31N5O4/c1-5-22(31)29-12-21(13-29)33-14-18-6-8-19(9-7-18)17(4)27-24-26-10-20-15-34-25(32)30(11-16(2)3)23(20)28-24/h5-10,16-17,21H,1,11-15H2,2-4H3,(H,26,27,28)/t17-/m0/s1
InChIKeyCXBUALZPMGDWCK-KRWDZBQOSA-N
MW465.55 g/mol
LogP3.68
Rot. Bonds9

About 1-(2-methylpropyl)-7-[[(1S)-1-[4-[(1-prop-2-enoylazetidin-3-yl)oxymethyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one

1-(2-methylpropyl)-7-[[(1S)-1-[4-[(1-prop-2-enoylazetidin-3-yl)oxymethyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one (PubChem CID 126540358) has the molecular formula C25H31N5O4 and a molecular weight of 465.55 g/mol. Its IUPAC name is 1-(2-methylpropyl)-7-[[(1S)-1-[4-[(1-prop-2-enoylazetidin-3-yl)oxymethyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one.

Molecular Properties

Compound Name1-(2-methylpropyl)-7-[[(1S)-1-[4-[(1-prop-2-enoylazetidin-3-yl)oxymethyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one
PubChem CID126540358
Molecular FormulaC25H31N5O4
Molecular Weight465.55 g/mol
Exact Mass465.24
IUPAC Name1-(2-methylpropyl)-7-[[(1S)-1-[4-[(1-prop-2-enoylazetidin-3-yl)oxymethyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one
SMILESC=CC(=O)N1CC(OCc2ccc([C@H](C)Nc3ncc4c(n3)N(CC(C)C)C(=O)OC4)cc2)C1
InChIInChI=1S/C25H31N5O4/c1-5-22(31)29-12-21(13-29)33-14-18-6-8-19(9-7-18)17(4)27-24-26-10-20-15-34-25(32)30(11-16(2)3)23(20)28-24/h5-10,16-17,21H,1,11-15H2,2-4H3,(H,26,27,28)/t17-/m0/s1
InChIKeyCXBUALZPMGDWCK-KRWDZBQOSA-N
XLogP3.68
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-(2-methylpropyl)-7-[[(1S)-1-[4-[(1-prop-2-enoylazetidin-3-yl)oxymethyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one with MolForge

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Related Compounds

LY3410738
CID 135125140
1-propan-2-yl-7-[[(1S)-1-[4-[(1-prop-2-enoylazetidin-3-yl)methoxy]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one
CID 126540084
1-(2-methylpropyl)-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 126540561
1-ethyl-7-[[(1S)-1-[4-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one
CID 134464493
4-Ethylbenzyl 4-[(2-pyrimidinylamino)methyl]-1-piperidinecarboxylate
CID 16109419
1-propan-2-yl-7-[[(1R)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one
CID 155529102
1-propan-2-yl-7-[[(1R)-1-[4-[(2-prop-2-enoyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one
CID 155548929
benzyl 4-(4-((S)-1-(4-((S)-4-isopropyl-2-oxooxazolidin-3-yl)pyrimidin-2-ylamino)ethyl)benzyl)piperazine-1-carboxylate
CID 86730259
4-{(S)-1-[4-((S)-4-Isopropyl-2-oxo-oxazolidin-3-yl)-pyrimidin-2-ylamino]-ethyl}-piperidine-1-carboxylic acid benzyl ester
CID 86730272
(4S)-3-[2-[[(1S)-1-[4-(1-ethoxycyclopropyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 89490018
1-methyl-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 126540242
1-ethyl-7-[[(1S)-1-[4-[[methyl-(1-prop-2-enoylpiperidin-4-yl)amino]methyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one
CID 126540355

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropyl)-7-[[(1S)-1-[4-[(1-prop-2-enoylazetidin-3-yl)oxymethyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one?
The IUPAC name of 1-(2-methylpropyl)-7-[[(1S)-1-[4-[(1-prop-2-enoylazetidin-3-yl)oxymethyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one (CID 126540358) is 1-(2-methylpropyl)-7-[[(1S)-1-[4-[(1-prop-2-enoylazetidin-3-yl)oxymethyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one.
What is the SMILES notation for 1-(2-methylpropyl)-7-[[(1S)-1-[4-[(1-prop-2-enoylazetidin-3-yl)oxymethyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one?
The canonical SMILES for 1-(2-methylpropyl)-7-[[(1S)-1-[4-[(1-prop-2-enoylazetidin-3-yl)oxymethyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one is C=CC(=O)N1CC(OCc2ccc([C@H](C)Nc3ncc4c(n3)N(CC(C)C)C(=O)OC4)cc2)C1.
What is the InChIKey of 1-(2-methylpropyl)-7-[[(1S)-1-[4-[(1-prop-2-enoylazetidin-3-yl)oxymethyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one?
The InChIKey is CXBUALZPMGDWCK-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H31N5O4/c1-5-22(31)29-12-21(13-29)33-14-18-6-8-19(9-7-18)17(4)27-24-26-10-20-15-34-25(32)30(11-16(2)3)23(20)28-24/h5-10,16-17,21H,1,11-15H2,2-4H3,(H,26,27,28)/t17-/m0/s1.
What are the key properties of 1-(2-methylpropyl)-7-[[(1S)-1-[4-[(1-prop-2-enoylazetidin-3-yl)oxymethyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one?
1-(2-methylpropyl)-7-[[(1S)-1-[4-[(1-prop-2-enoylazetidin-3-yl)oxymethyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one has a molecular weight of 465.55 g/mol, XLogP of 3.68, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-7-[[(1S)-1-[4-[(1-prop-2-enoylazetidin-3-yl)oxymethyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one is sourced from PubChem (CID 126540358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).