5-methanimidoyl-4-(oxan-4-ylamino)-2-[[2-[(3S)-oxolan-3-yl]oxyphenyl]methyl]-1H-pyrimidin-6-one

C21H26N4O4 — CID 143871258

IUPAC5-methanimidoyl-4-(oxan-4-ylamino)-2-[[2-[(3S)-oxolan-3-yl]oxyphenyl]methyl]-1H-pyrimidin-6-one
SMILES[H]/N=C/c1c(NC2CCOCC2)nc(Cc2ccccc2O[C@H]2CCOC2)[nH]c1=O
InChIInChI=1S/C21H26N4O4/c22-12-17-20(23-15-5-8-27-9-6-15)24-19(25-21(17)26)11-14-3-1-2-4-18(14)29-16-7-10-28-13-16/h1-4,12,15-16,22H,5-11,13H2,(H2,23,24,25,26)/b22-12+/t16-/m0/s1
InChIKeyLBMDKXBQBUMOGV-BFTVFPACSA-N
MW398.46 g/mol
LogP2.12
Rot. Bonds7

About 5-methanimidoyl-4-(oxan-4-ylamino)-2-[[2-[(3S)-oxolan-3-yl]oxyphenyl]methyl]-1H-pyrimidin-6-one

5-methanimidoyl-4-(oxan-4-ylamino)-2-[[2-[(3S)-oxolan-3-yl]oxyphenyl]methyl]-1H-pyrimidin-6-one (PubChem CID 143871258) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is 5-methanimidoyl-4-(oxan-4-ylamino)-2-[[2-[(3S)-oxolan-3-yl]oxyphenyl]methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-methanimidoyl-4-(oxan-4-ylamino)-2-[[2-[(3S)-oxolan-3-yl]oxyphenyl]methyl]-1H-pyrimidin-6-one
PubChem CID143871258
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Name5-methanimidoyl-4-(oxan-4-ylamino)-2-[[2-[(3S)-oxolan-3-yl]oxyphenyl]methyl]-1H-pyrimidin-6-one
SMILES[H]/N=C/c1c(NC2CCOCC2)nc(Cc2ccccc2O[C@H]2CCOC2)[nH]c1=O
InChIInChI=1S/C21H26N4O4/c22-12-17-20(23-15-5-8-27-9-6-15)24-19(25-21(17)26)11-14-3-1-2-4-18(14)29-16-7-10-28-13-16/h1-4,12,15-16,22H,5-11,13H2,(H2,23,24,25,26)/b22-12+/t16-/m0/s1
InChIKeyLBMDKXBQBUMOGV-BFTVFPACSA-N
XLogP2.12
TPSA109.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-2-methylpropane;5-methanimidoyl-4-(oxan-4-ylamino)-2-[(2-pyridin-4-ylphenyl)methyl]-1H-pyrimidin-6-one
CID 143871276
4-(cycloheptylamino)-2-[(2-fluorophenyl)methyl]-5-methanimidoyl-1H-pyrimidin-6-one
CID 142863709
1-[5-methanimidoyl-4-(oxan-4-ylamino)-6-oxo-1H-pyrimidin-2-yl]ethyl methanesulfinate
CID 136650396
ethane;2-(2-ethylbutyl)-5-methanimidoyl-4-(oxan-3-ylamino)-1H-pyrimidin-6-one
CID 143871263
4-(2,3-dimethylanilino)-5-methanimidoyl-2-[[2-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidin-6-one
CID 143811106
4-(cyclopentylamino)-2-[(2-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135994997
N-[[2-(oxolan-3-yloxy)phenyl]methyl]cyclopropanamine
CID 63558326
2-[2-(oxolan-3-yloxy)phenyl]acetic acid
CID 80741380
4-(cyclohexylamino)-5-methanimidoyl-2-[1-(2-methoxyphenyl)azetidin-3-yl]-1H-pyrimidin-6-one
CID 136504780
4-(2-chloro-5-ethoxyanilino)-5-methanimidoyl-2-[[2-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidin-6-one
CID 143811112
(3S)-3-(2-methoxyphenoxy)oxolane
CID 141103497
1-[[2-(oxan-4-yloxy)phenyl]methyl]cyclopropan-1-ol
CID 117374036

Frequently Asked Questions

What is the IUPAC name of 5-methanimidoyl-4-(oxan-4-ylamino)-2-[[2-[(3S)-oxolan-3-yl]oxyphenyl]methyl]-1H-pyrimidin-6-one?
The IUPAC name of 5-methanimidoyl-4-(oxan-4-ylamino)-2-[[2-[(3S)-oxolan-3-yl]oxyphenyl]methyl]-1H-pyrimidin-6-one (CID 143871258) is 5-methanimidoyl-4-(oxan-4-ylamino)-2-[[2-[(3S)-oxolan-3-yl]oxyphenyl]methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-methanimidoyl-4-(oxan-4-ylamino)-2-[[2-[(3S)-oxolan-3-yl]oxyphenyl]methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-methanimidoyl-4-(oxan-4-ylamino)-2-[[2-[(3S)-oxolan-3-yl]oxyphenyl]methyl]-1H-pyrimidin-6-one is [H]/N=C/c1c(NC2CCOCC2)nc(Cc2ccccc2O[C@H]2CCOC2)[nH]c1=O.
What is the InChIKey of 5-methanimidoyl-4-(oxan-4-ylamino)-2-[[2-[(3S)-oxolan-3-yl]oxyphenyl]methyl]-1H-pyrimidin-6-one?
The InChIKey is LBMDKXBQBUMOGV-BFTVFPACSA-N. The full InChI is InChI=1S/C21H26N4O4/c22-12-17-20(23-15-5-8-27-9-6-15)24-19(25-21(17)26)11-14-3-1-2-4-18(14)29-16-7-10-28-13-16/h1-4,12,15-16,22H,5-11,13H2,(H2,23,24,25,26)/b22-12+/t16-/m0/s1.
What are the key properties of 5-methanimidoyl-4-(oxan-4-ylamino)-2-[[2-[(3S)-oxolan-3-yl]oxyphenyl]methyl]-1H-pyrimidin-6-one?
5-methanimidoyl-4-(oxan-4-ylamino)-2-[[2-[(3S)-oxolan-3-yl]oxyphenyl]methyl]-1H-pyrimidin-6-one has a molecular weight of 398.46 g/mol, XLogP of 2.12, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methanimidoyl-4-(oxan-4-ylamino)-2-[[2-[(3S)-oxolan-3-yl]oxyphenyl]methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 143871258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).