2-(3,3-difluorocyclohexyl)-4-(methylaminomethyl)-1H-pyrimidin-6-one

C12H17F2N3O — CID 137004310

IUPAC2-(3,3-difluorocyclohexyl)-4-(methylaminomethyl)-1H-pyrimidin-6-one
SMILESCNCc1cc(=O)[nH]c(C2CCCC(F)(F)C2)n1
InChIInChI=1S/C12H17F2N3O/c1-15-7-9-5-10(18)17-11(16-9)8-3-2-4-12(13,14)6-8/h5,8,15H,2-4,6-7H2,1H3,(H,16,17,18)
InChIKeyOJADSYLFDBOTPD-UHFFFAOYSA-N
MW257.28 g/mol
LogP1.78
Rot. Bonds3

About 2-(3,3-difluorocyclohexyl)-4-(methylaminomethyl)-1H-pyrimidin-6-one

2-(3,3-difluorocyclohexyl)-4-(methylaminomethyl)-1H-pyrimidin-6-one (PubChem CID 137004310) has the molecular formula C12H17F2N3O and a molecular weight of 257.28 g/mol. Its IUPAC name is 2-(3,3-difluorocyclohexyl)-4-(methylaminomethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(3,3-difluorocyclohexyl)-4-(methylaminomethyl)-1H-pyrimidin-6-one
PubChem CID137004310
Molecular FormulaC12H17F2N3O
Molecular Weight257.28 g/mol
Exact Mass257.13
IUPAC Name2-(3,3-difluorocyclohexyl)-4-(methylaminomethyl)-1H-pyrimidin-6-one
SMILESCNCc1cc(=O)[nH]c(C2CCCC(F)(F)C2)n1
InChIInChI=1S/C12H17F2N3O/c1-15-7-9-5-10(18)17-11(16-9)8-3-2-4-12(13,14)6-8/h5,8,15H,2-4,6-7H2,1H3,(H,16,17,18)
InChIKeyOJADSYLFDBOTPD-UHFFFAOYSA-N
XLogP1.78
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-Aminocyclohexyl)-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
CID 136103256
2-isopropyl-6-[(4-methylpiperidino)methyl]-4(3H)-pyrimidinone
CID 136046576
2-(1-Aminocyclohexyl)-6-methyl-3,4-dihydropyrimidin-4-one
CID 135962931
2-(1-Aminocyclohexyl)-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one hydrochloride
CID 136186625
2-tridecan-7-yl-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 155313532
2-tetradecan-7-yl-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 155313551
4-(difluoromethyl)-2-tridecan-7-yl-1H-pyrimidin-6-one
CID 155313556
4-(difluoromethyl)-2-nonan-3-yl-1H-pyrimidin-6-one
CID 155313615
N-[3-methyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)butyl]acetamide
CID 137301598
4-[(2-methylpropylamino)methyl]-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136095568
4-(difluoromethyl)-2-piperidin-3-yl-1H-pyrimidin-6-one
CID 136103122
2-piperidin-3-yl-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136103142

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluorocyclohexyl)-4-(methylaminomethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-(3,3-difluorocyclohexyl)-4-(methylaminomethyl)-1H-pyrimidin-6-one (CID 137004310) is 2-(3,3-difluorocyclohexyl)-4-(methylaminomethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(3,3-difluorocyclohexyl)-4-(methylaminomethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(3,3-difluorocyclohexyl)-4-(methylaminomethyl)-1H-pyrimidin-6-one is CNCc1cc(=O)[nH]c(C2CCCC(F)(F)C2)n1.
What is the InChIKey of 2-(3,3-difluorocyclohexyl)-4-(methylaminomethyl)-1H-pyrimidin-6-one?
The InChIKey is OJADSYLFDBOTPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2N3O/c1-15-7-9-5-10(18)17-11(16-9)8-3-2-4-12(13,14)6-8/h5,8,15H,2-4,6-7H2,1H3,(H,16,17,18).
What are the key properties of 2-(3,3-difluorocyclohexyl)-4-(methylaminomethyl)-1H-pyrimidin-6-one?
2-(3,3-difluorocyclohexyl)-4-(methylaminomethyl)-1H-pyrimidin-6-one has a molecular weight of 257.28 g/mol, XLogP of 1.78, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluorocyclohexyl)-4-(methylaminomethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 137004310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).