2-[(4,4-difluorocyclohexyl)methyl]-5-methanimidoyl-4-(oxan-4-ylamino)-1H-pyrimidin-6-one

C17H24F2N4O2 — CID 143871216

IUPAC2-[(4,4-difluorocyclohexyl)methyl]-5-methanimidoyl-4-(oxan-4-ylamino)-1H-pyrimidin-6-one
SMILES[H]/N=C/c1c(NC2CCOCC2)nc(CC2CCC(F)(F)CC2)[nH]c1=O
InChIInChI=1S/C17H24F2N4O2/c18-17(19)5-1-11(2-6-17)9-14-22-15(13(10-20)16(24)23-14)21-12-3-7-25-8-4-12/h10-12,20H,1-9H2,(H2,21,22,23,24)/b20-10+
InChIKeyJGTDTMTWBCKJIE-KEBDBYFISA-N
MW354.40 g/mol
LogP2.73
Rot. Bonds5

About 2-[(4,4-difluorocyclohexyl)methyl]-5-methanimidoyl-4-(oxan-4-ylamino)-1H-pyrimidin-6-one

2-[(4,4-difluorocyclohexyl)methyl]-5-methanimidoyl-4-(oxan-4-ylamino)-1H-pyrimidin-6-one (PubChem CID 143871216) has the molecular formula C17H24F2N4O2 and a molecular weight of 354.40 g/mol. Its IUPAC name is 2-[(4,4-difluorocyclohexyl)methyl]-5-methanimidoyl-4-(oxan-4-ylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(4,4-difluorocyclohexyl)methyl]-5-methanimidoyl-4-(oxan-4-ylamino)-1H-pyrimidin-6-one
PubChem CID143871216
Molecular FormulaC17H24F2N4O2
Molecular Weight354.40 g/mol
Exact Mass354.19
IUPAC Name2-[(4,4-difluorocyclohexyl)methyl]-5-methanimidoyl-4-(oxan-4-ylamino)-1H-pyrimidin-6-one
SMILES[H]/N=C/c1c(NC2CCOCC2)nc(CC2CCC(F)(F)CC2)[nH]c1=O
InChIInChI=1S/C17H24F2N4O2/c18-17(19)5-1-11(2-6-17)9-14-22-15(13(10-20)16(24)23-14)21-12-3-7-25-8-4-12/h10-12,20H,1-9H2,(H2,21,22,23,24)/b20-10+
InChIKeyJGTDTMTWBCKJIE-KEBDBYFISA-N
XLogP2.73
TPSA90.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 52.73
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-(3,3,3-trifluoro-2-methylpropyl)-1H-pyrimidin-6-one
CID 143871188
5-methanimidoyl-4-(oxan-4-ylamino)-2-(4,4,4-trifluorobutyl)-1H-pyrimidin-6-one
CID 143871204
5-methanimidoyl-4-(oxan-4-ylamino)-2-[2-(trifluoromethyl)butyl]-1H-pyrimidin-6-one
CID 143871264
2-(cyclopentylmethyl)-5-methanimidoyl-4-[(2-methyloxan-4-yl)amino]-1H-pyrimidin-6-one
CID 136420827
2-(cyclohexylmethyl)-5-methanimidoyl-4-(oxolan-3-ylamino)-1H-pyrimidin-6-one
CID 136420837
2-(cyclopentylmethyl)-4-[(2,2-dimethyloxan-4-yl)amino]-5-methanimidoyl-1H-pyrimidin-6-one
CID 143871152
2-(cyclohexylmethyl)-5-methanimidoyl-4-(oxan-3-ylamino)-1H-pyrimidin-6-one
CID 143871154
5-methanimidoyl-4-(oxan-4-ylamino)-2-(oxan-4-ylmethyl)-1H-pyrimidin-6-one
CID 143871164
2-(cyclopentylmethyl)-5-methanimidoyl-4-(oxan-4-ylamino)-1H-pyrimidin-6-one
CID 143871174
5-methanimidoyl-2-[(2S)-2-methylbutyl]-4-(oxan-4-ylamino)-1H-pyrimidin-6-one
CID 143871180
5-methanimidoyl-2-(2-methylbutyl)-4-(oxan-4-ylamino)-1H-pyrimidin-6-one
CID 143871225
2-(2-ethylbutyl)-5-methanimidoyl-4-(oxan-4-ylamino)-1H-pyrimidin-6-one
CID 143871233

Frequently Asked Questions

What is the IUPAC name of 2-[(4,4-difluorocyclohexyl)methyl]-5-methanimidoyl-4-(oxan-4-ylamino)-1H-pyrimidin-6-one?
The IUPAC name of 2-[(4,4-difluorocyclohexyl)methyl]-5-methanimidoyl-4-(oxan-4-ylamino)-1H-pyrimidin-6-one (CID 143871216) is 2-[(4,4-difluorocyclohexyl)methyl]-5-methanimidoyl-4-(oxan-4-ylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(4,4-difluorocyclohexyl)methyl]-5-methanimidoyl-4-(oxan-4-ylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(4,4-difluorocyclohexyl)methyl]-5-methanimidoyl-4-(oxan-4-ylamino)-1H-pyrimidin-6-one is [H]/N=C/c1c(NC2CCOCC2)nc(CC2CCC(F)(F)CC2)[nH]c1=O.
What is the InChIKey of 2-[(4,4-difluorocyclohexyl)methyl]-5-methanimidoyl-4-(oxan-4-ylamino)-1H-pyrimidin-6-one?
The InChIKey is JGTDTMTWBCKJIE-KEBDBYFISA-N. The full InChI is InChI=1S/C17H24F2N4O2/c18-17(19)5-1-11(2-6-17)9-14-22-15(13(10-20)16(24)23-14)21-12-3-7-25-8-4-12/h10-12,20H,1-9H2,(H2,21,22,23,24)/b20-10+.
What are the key properties of 2-[(4,4-difluorocyclohexyl)methyl]-5-methanimidoyl-4-(oxan-4-ylamino)-1H-pyrimidin-6-one?
2-[(4,4-difluorocyclohexyl)methyl]-5-methanimidoyl-4-(oxan-4-ylamino)-1H-pyrimidin-6-one has a molecular weight of 354.40 g/mol, XLogP of 2.73, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,4-difluorocyclohexyl)methyl]-5-methanimidoyl-4-(oxan-4-ylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 143871216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).