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

C22H30N6O2 — CID 146234127

IUPAC7-[1-[4-(piperazin-1-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(CN2CCNCC2)cc1
InChIInChI=1S/C22H30N6O2/c1-15(2)28-20-19(14-30-22(28)29)12-24-21(26-20)25-16(3)18-6-4-17(5-7-18)13-27-10-8-23-9-11-27/h4-7,12,15-16,23H,8-11,13-14H2,1-3H3,(H,24,25,26)
InChIKeyLKWKSILWIVWOMC-UHFFFAOYSA-N
MW410.52 g/mol
LogP2.92
Rot. Bonds6

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

7-[1-[4-(piperazin-1-ylmethyl)phenyl]ethylamino]-1-propan-2-yl-4H-pyrimido[4,5-d][1,3]oxazin-2-one (PubChem CID 146234127) has the molecular formula C22H30N6O2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 7-[1-[4-(piperazin-1-ylmethyl)phenyl]ethylamino]-1-propan-2-yl-4H-pyrimido[4,5-d][1,3]oxazin-2-one.

Molecular Properties

Compound Name7-[1-[4-(piperazin-1-ylmethyl)phenyl]ethylamino]-1-propan-2-yl-4H-pyrimido[4,5-d][1,3]oxazin-2-one
PubChem CID146234127
Molecular FormulaC22H30N6O2
Molecular Weight410.52 g/mol
Exact Mass410.24
IUPAC Name7-[1-[4-(piperazin-1-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(CN2CCNCC2)cc1
InChIInChI=1S/C22H30N6O2/c1-15(2)28-20-19(14-30-22(28)29)12-24-21(26-20)25-16(3)18-6-4-17(5-7-18)13-27-10-8-23-9-11-27/h4-7,12,15-16,23H,8-11,13-14H2,1-3H3,(H,24,25,26)
InChIKeyLKWKSILWIVWOMC-UHFFFAOYSA-N
XLogP2.92
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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
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
CID 140867267
CID 140867267
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
3-[2-[[(1S)-1-[4-(piperazin-1-ylmethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 89479123
4-methyl-3-[2-[[(1S)-1-[4-(piperazin-1-ylmethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 139507520
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
(4S)-4-ethyl-3-[2-[1-[4-(piperazin-1-ylmethyl)phenyl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 139507672
(4R)-4-(fluoromethyl)-3-[2-[1-[4-(piperazin-1-ylmethyl)phenyl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 139507540
CID 140867290
CID 140867290
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

Frequently Asked Questions

What is the IUPAC name of 7-[1-[4-(piperazin-1-ylmethyl)phenyl]ethylamino]-1-propan-2-yl-4H-pyrimido[4,5-d][1,3]oxazin-2-one?
The IUPAC name of 7-[1-[4-(piperazin-1-ylmethyl)phenyl]ethylamino]-1-propan-2-yl-4H-pyrimido[4,5-d][1,3]oxazin-2-one (CID 146234127) is 7-[1-[4-(piperazin-1-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-(piperazin-1-ylmethyl)phenyl]ethylamino]-1-propan-2-yl-4H-pyrimido[4,5-d][1,3]oxazin-2-one?
The canonical SMILES for 7-[1-[4-(piperazin-1-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(CN2CCNCC2)cc1.
What is the InChIKey of 7-[1-[4-(piperazin-1-ylmethyl)phenyl]ethylamino]-1-propan-2-yl-4H-pyrimido[4,5-d][1,3]oxazin-2-one?
The InChIKey is LKWKSILWIVWOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O2/c1-15(2)28-20-19(14-30-22(28)29)12-24-21(26-20)25-16(3)18-6-4-17(5-7-18)13-27-10-8-23-9-11-27/h4-7,12,15-16,23H,8-11,13-14H2,1-3H3,(H,24,25,26).
What are the key properties of 7-[1-[4-(piperazin-1-ylmethyl)phenyl]ethylamino]-1-propan-2-yl-4H-pyrimido[4,5-d][1,3]oxazin-2-one?
7-[1-[4-(piperazin-1-ylmethyl)phenyl]ethylamino]-1-propan-2-yl-4H-pyrimido[4,5-d][1,3]oxazin-2-one has a molecular weight of 410.52 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-(piperazin-1-ylmethyl)phenyl]ethylamino]-1-propan-2-yl-4H-pyrimido[4,5-d][1,3]oxazin-2-one is sourced from PubChem (CID 146234127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).