4-amino-2-(3,3-difluorocyclohexyl)-5-methyl-1H-pyrimidin-6-one

C11H15F2N3O — CID 137010975

IUPAC4-amino-2-(3,3-difluorocyclohexyl)-5-methyl-1H-pyrimidin-6-one
SMILESCc1c(N)nc(C2CCCC(F)(F)C2)[nH]c1=O
InChIInChI=1S/C11H15F2N3O/c1-6-8(14)15-9(16-10(6)17)7-3-2-4-11(12,13)5-7/h7H,2-5H2,1H3,(H3,14,15,16,17)
InChIKeyXNPLQCCWBUDVDD-UHFFFAOYSA-N
MW243.26 g/mol
LogP1.95
Rot. Bonds1

About 4-amino-2-(3,3-difluorocyclohexyl)-5-methyl-1H-pyrimidin-6-one

4-amino-2-(3,3-difluorocyclohexyl)-5-methyl-1H-pyrimidin-6-one (PubChem CID 137010975) has the molecular formula C11H15F2N3O and a molecular weight of 243.26 g/mol. Its IUPAC name is 4-amino-2-(3,3-difluorocyclohexyl)-5-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-(3,3-difluorocyclohexyl)-5-methyl-1H-pyrimidin-6-one
PubChem CID137010975
Molecular FormulaC11H15F2N3O
Molecular Weight243.26 g/mol
Exact Mass243.12
IUPAC Name4-amino-2-(3,3-difluorocyclohexyl)-5-methyl-1H-pyrimidin-6-one
SMILESCc1c(N)nc(C2CCCC(F)(F)C2)[nH]c1=O
InChIInChI=1S/C11H15F2N3O/c1-6-8(14)15-9(16-10(6)17)7-3-2-4-11(12,13)5-7/h7H,2-5H2,1H3,(H3,14,15,16,17)
InChIKeyXNPLQCCWBUDVDD-UHFFFAOYSA-N
XLogP1.95
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-5-fluoro-2-methyl-1H-pyrimidin-6-one;trifluoromethylcyclohexane
CID 176690980
2-(3,3-difluorocyclohexyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 114216764
5-(aminomethyl)-2-(3,3-difluorocyclohexyl)-1H-pyrimidin-6-one
CID 114216766
2-(1-aminocyclohexyl)-5-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136197496
2-cyclohexyl-5-fluoro-4-methyl-1H-pyrimidin-6-one
CID 136228851
5-fluoro-4-methyl-2-(4-methylcyclohexyl)-1H-pyrimidin-6-one
CID 136228866
2-(3,3-difluorocyclohexyl)-4,5-dimethyl-1H-pyrimidin-6-one
CID 137010977
2-(3,3-difluorocyclohexyl)-4-ethyl-5-methyl-1H-pyrimidin-6-one
CID 137010982
2-[(1S)-3,3-difluorocyclohexyl]-4,5-dimethyl-1H-pyrimidin-6-one
CID 177193192
2-cyclohexyl-4-hydroxy-5-methyl-1H-pyrimidin-6-one
CID 63612774
4-Amino-2-cyclohexylpyrimid-6-one
CID 135596636
2-Cyclohexyl-5,6-dimethylpyrimidin-4-ol
CID 135996567

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(3,3-difluorocyclohexyl)-5-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-amino-2-(3,3-difluorocyclohexyl)-5-methyl-1H-pyrimidin-6-one (CID 137010975) is 4-amino-2-(3,3-difluorocyclohexyl)-5-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-(3,3-difluorocyclohexyl)-5-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-amino-2-(3,3-difluorocyclohexyl)-5-methyl-1H-pyrimidin-6-one is Cc1c(N)nc(C2CCCC(F)(F)C2)[nH]c1=O.
What is the InChIKey of 4-amino-2-(3,3-difluorocyclohexyl)-5-methyl-1H-pyrimidin-6-one?
The InChIKey is XNPLQCCWBUDVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2N3O/c1-6-8(14)15-9(16-10(6)17)7-3-2-4-11(12,13)5-7/h7H,2-5H2,1H3,(H3,14,15,16,17).
What are the key properties of 4-amino-2-(3,3-difluorocyclohexyl)-5-methyl-1H-pyrimidin-6-one?
4-amino-2-(3,3-difluorocyclohexyl)-5-methyl-1H-pyrimidin-6-one has a molecular weight of 243.26 g/mol, XLogP of 1.95, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(3,3-difluorocyclohexyl)-5-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 137010975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).