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

C11H15F2N3O — CID 137004309

IUPAC4-(aminomethyl)-2-(3,3-difluorocyclohexyl)-1H-pyrimidin-6-one
SMILESNCc1cc(=O)[nH]c(C2CCCC(F)(F)C2)n1
InChIInChI=1S/C11H15F2N3O/c12-11(13)3-1-2-7(5-11)10-15-8(6-14)4-9(17)16-10/h4,7H,1-3,5-6,14H2,(H,15,16,17)
InChIKeyGTANESSCCPGYQX-UHFFFAOYSA-N
MW243.26 g/mol
LogP1.52
Rot. Bonds2

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

4-(aminomethyl)-2-(3,3-difluorocyclohexyl)-1H-pyrimidin-6-one (PubChem CID 137004309) has the molecular formula C11H15F2N3O and a molecular weight of 243.26 g/mol. Its IUPAC name is 4-(aminomethyl)-2-(3,3-difluorocyclohexyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(aminomethyl)-2-(3,3-difluorocyclohexyl)-1H-pyrimidin-6-one
PubChem CID137004309
Molecular FormulaC11H15F2N3O
Molecular Weight243.26 g/mol
Exact Mass243.12
IUPAC Name4-(aminomethyl)-2-(3,3-difluorocyclohexyl)-1H-pyrimidin-6-one
SMILESNCc1cc(=O)[nH]c(C2CCCC(F)(F)C2)n1
InChIInChI=1S/C11H15F2N3O/c12-11(13)3-1-2-7(5-11)10-15-8(6-14)4-9(17)16-10/h4,7H,1-3,5-6,14H2,(H,15,16,17)
InChIKeyGTANESSCCPGYQX-UHFFFAOYSA-N
XLogP1.52
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 51.52
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-(1-Aminocyclohexyl)-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one hydrochloride
CID 136186625
2-Cyclopentyl-6-(trifluoromethyl)pyrimidin-4-ol
CID 136509765
4-(difluoromethyl)-2-tridecan-7-yl-1H-pyrimidin-6-one
CID 155313556
4-(difluoromethyl)-2-nonan-3-yl-1H-pyrimidin-6-one
CID 155313615
4-(difluoromethyl)-2-piperidin-3-yl-1H-pyrimidin-6-one
CID 136103122
2-piperidin-3-yl-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136103142
4-(difluoromethyl)-2-piperidin-4-yl-1H-pyrimidin-6-one
CID 136103165
2-piperidin-4-yl-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136103186
2-(1-aminocyclohexyl)-4-(difluoromethyl)-1H-pyrimidin-6-one
CID 136103265
2-[amino(cyclopropyl)methyl]-4-(difluoromethyl)-1H-pyrimidin-6-one
CID 136103267
2-[amino(cyclopropyl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136103309

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-2-(3,3-difluorocyclohexyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-(aminomethyl)-2-(3,3-difluorocyclohexyl)-1H-pyrimidin-6-one (CID 137004309) is 4-(aminomethyl)-2-(3,3-difluorocyclohexyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(aminomethyl)-2-(3,3-difluorocyclohexyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-(aminomethyl)-2-(3,3-difluorocyclohexyl)-1H-pyrimidin-6-one is NCc1cc(=O)[nH]c(C2CCCC(F)(F)C2)n1.
What is the InChIKey of 4-(aminomethyl)-2-(3,3-difluorocyclohexyl)-1H-pyrimidin-6-one?
The InChIKey is GTANESSCCPGYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2N3O/c12-11(13)3-1-2-7(5-11)10-15-8(6-14)4-9(17)16-10/h4,7H,1-3,5-6,14H2,(H,15,16,17).
What are the key properties of 4-(aminomethyl)-2-(3,3-difluorocyclohexyl)-1H-pyrimidin-6-one?
4-(aminomethyl)-2-(3,3-difluorocyclohexyl)-1H-pyrimidin-6-one has a molecular weight of 243.26 g/mol, XLogP of 1.52, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-2-(3,3-difluorocyclohexyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 137004309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).