ethane;2-(2-ethylbutyl)-5-methanimidoyl-4-(oxan-3-ylamino)-1H-pyrimidin-6-one

C18H32N4O2 — CID 143871263

IUPACethane;2-(2-ethylbutyl)-5-methanimidoyl-4-(oxan-3-ylamino)-1H-pyrimidin-6-one
SMILESCC.[H]/N=C/c1c(NC2CCCOC2)nc(CC(CC)CC)[nH]c1=O
InChIInChI=1S/C16H26N4O2.C2H6/c1-3-11(4-2)8-14-19-15(13(9-17)16(21)20-14)18-12-6-5-7-22-10-12;1-2/h9,11-12,17H,3-8,10H2,1-2H3,(H2,18,19,20,21);1-2H3/b17-9+;
InChIKeyXFBCDFQKEIJBKU-WWIHJBQESA-N
MW336.48 g/mol
LogP3.36
Rot. Bonds7

About ethane;2-(2-ethylbutyl)-5-methanimidoyl-4-(oxan-3-ylamino)-1H-pyrimidin-6-one

ethane;2-(2-ethylbutyl)-5-methanimidoyl-4-(oxan-3-ylamino)-1H-pyrimidin-6-one (PubChem CID 143871263) has the molecular formula C18H32N4O2 and a molecular weight of 336.48 g/mol. Its IUPAC name is ethane;2-(2-ethylbutyl)-5-methanimidoyl-4-(oxan-3-ylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Nameethane;2-(2-ethylbutyl)-5-methanimidoyl-4-(oxan-3-ylamino)-1H-pyrimidin-6-one
PubChem CID143871263
Molecular FormulaC18H32N4O2
Molecular Weight336.48 g/mol
Exact Mass336.25
IUPAC Nameethane;2-(2-ethylbutyl)-5-methanimidoyl-4-(oxan-3-ylamino)-1H-pyrimidin-6-one
SMILESCC.[H]/N=C/c1c(NC2CCCOC2)nc(CC(CC)CC)[nH]c1=O
InChIInChI=1S/C16H26N4O2.C2H6/c1-3-11(4-2)8-14-19-15(13(9-17)16(21)20-14)18-12-6-5-7-22-10-12;1-2/h9,11-12,17H,3-8,10H2,1-2H3,(H2,18,19,20,21);1-2H3/b17-9+;
InChIKeyXFBCDFQKEIJBKU-WWIHJBQESA-N
XLogP3.36
TPSA90.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-methanimidoyl-4-(oxan-4-ylamino)-2-[[2-[(3S)-oxolan-3-yl]oxyphenyl]methyl]-1H-pyrimidin-6-one
CID 143871258
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
2-fluoro-2-methylpropane;5-methanimidoyl-4-(oxan-4-ylamino)-2-[(2-pyridin-4-ylphenyl)methyl]-1H-pyrimidin-6-one
CID 143871276
5,6-dimethyl-2-N,4-N-bis[(3R)-oxan-3-yl]pyrimidine-2,4-diamine
CID 136585045
4-(cyclohexylamino)-5-methanimidoyl-2-[1-(2-methoxyphenyl)azetidin-3-yl]-1H-pyrimidin-6-one
CID 136504780
2-methyl-4-(oxan-3-ylamino)-1H-pyrimidin-6-one
CID 136956674
4-(cyclohexylamino)-2-[1-[(Z)-1-(cyclohexylmethylamino)-2-nitroethenyl]azetidin-3-yl]-5-methanimidoyl-1H-pyrimidin-6-one
CID 136504773
2-N-ethyl-5-methyl-4-N-(oxan-3-yl)pyrimidine-2,4-diamine
CID 80830256
1-methyl-3-(oxan-3-ylamino)pyrazin-2-one
CID 63363573
2,5-dichloro-N-(oxan-3-yl)pyrimidin-4-amine
CID 79633134
5,6-dimethyl-2-[(oxan-3-ylamino)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 63363808

Frequently Asked Questions

What is the IUPAC name of ethane;2-(2-ethylbutyl)-5-methanimidoyl-4-(oxan-3-ylamino)-1H-pyrimidin-6-one?
The IUPAC name of ethane;2-(2-ethylbutyl)-5-methanimidoyl-4-(oxan-3-ylamino)-1H-pyrimidin-6-one (CID 143871263) is ethane;2-(2-ethylbutyl)-5-methanimidoyl-4-(oxan-3-ylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for ethane;2-(2-ethylbutyl)-5-methanimidoyl-4-(oxan-3-ylamino)-1H-pyrimidin-6-one?
The canonical SMILES for ethane;2-(2-ethylbutyl)-5-methanimidoyl-4-(oxan-3-ylamino)-1H-pyrimidin-6-one is CC.[H]/N=C/c1c(NC2CCCOC2)nc(CC(CC)CC)[nH]c1=O.
What is the InChIKey of ethane;2-(2-ethylbutyl)-5-methanimidoyl-4-(oxan-3-ylamino)-1H-pyrimidin-6-one?
The InChIKey is XFBCDFQKEIJBKU-WWIHJBQESA-N. The full InChI is InChI=1S/C16H26N4O2.C2H6/c1-3-11(4-2)8-14-19-15(13(9-17)16(21)20-14)18-12-6-5-7-22-10-12;1-2/h9,11-12,17H,3-8,10H2,1-2H3,(H2,18,19,20,21);1-2H3/b17-9+;.
What are the key properties of ethane;2-(2-ethylbutyl)-5-methanimidoyl-4-(oxan-3-ylamino)-1H-pyrimidin-6-one?
ethane;2-(2-ethylbutyl)-5-methanimidoyl-4-(oxan-3-ylamino)-1H-pyrimidin-6-one has a molecular weight of 336.48 g/mol, XLogP of 3.36, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(2-ethylbutyl)-5-methanimidoyl-4-(oxan-3-ylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 143871263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).