2-(3,3-difluorocyclopentyl)-4-methyl-5-propan-2-yl-1H-pyrimidin-6-one

C13H18F2N2O — CID 137010980

IUPAC2-(3,3-difluorocyclopentyl)-4-methyl-5-propan-2-yl-1H-pyrimidin-6-one
SMILESCc1nc(C2CCC(F)(F)C2)[nH]c(=O)c1C(C)C
InChIInChI=1S/C13H18F2N2O/c1-7(2)10-8(3)16-11(17-12(10)18)9-4-5-13(14,15)6-9/h7,9H,4-6H2,1-3H3,(H,16,17,18)
InChIKeyVAMIIKXDGFXCRQ-UHFFFAOYSA-N
MW256.30 g/mol
LogP3.10
Rot. Bonds2

About 2-(3,3-difluorocyclopentyl)-4-methyl-5-propan-2-yl-1H-pyrimidin-6-one

2-(3,3-difluorocyclopentyl)-4-methyl-5-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 137010980) has the molecular formula C13H18F2N2O and a molecular weight of 256.30 g/mol. Its IUPAC name is 2-(3,3-difluorocyclopentyl)-4-methyl-5-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(3,3-difluorocyclopentyl)-4-methyl-5-propan-2-yl-1H-pyrimidin-6-one
PubChem CID137010980
Molecular FormulaC13H18F2N2O
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name2-(3,3-difluorocyclopentyl)-4-methyl-5-propan-2-yl-1H-pyrimidin-6-one
SMILESCc1nc(C2CCC(F)(F)C2)[nH]c(=O)c1C(C)C
InChIInChI=1S/C13H18F2N2O/c1-7(2)10-8(3)16-11(17-12(10)18)9-4-5-13(14,15)6-9/h7,9H,4-6H2,1-3H3,(H,16,17,18)
InChIKeyVAMIIKXDGFXCRQ-UHFFFAOYSA-N
XLogP3.10
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(1-Aminocyclopentyl)-6-ethyl-5-methyl-1,4-dihydropyrimidin-4-one
CID 135968160
2-(1-aminocyclopentyl)-5-ethyl-4-methyl-1H-pyrimidin-6-one
CID 136103262
2-(1-aminocyclopentyl)-5-ethyl-4-methyl-1H-pyrimidin-6-one;hydrochloride
CID 136141177
6-Methyl-5-(2-propyl)-2-trifluoromethyl-4H-pyrimidin-4-one
CID 136043553
2-(3,3-difluorocyclopentyl)-5-ethyl-4-hydroxy-1H-pyrimidin-6-one
CID 114215369
5-ethyl-4-methyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136055376
2-(2,2,2-Trifluoroethyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 136055377
4-methyl-5-propan-2-yl-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136064331
2-(1-aminocyclopentyl)-5-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136197495
2-cyclopentyl-5-fluoro-4-methyl-1H-pyrimidin-6-one
CID 136228883
5-fluoro-4-methyl-2-(3-methylcyclopentyl)-1H-pyrimidin-6-one
CID 136228888
5-ethyl-4-methyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 136288756

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluorocyclopentyl)-4-methyl-5-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 2-(3,3-difluorocyclopentyl)-4-methyl-5-propan-2-yl-1H-pyrimidin-6-one (CID 137010980) is 2-(3,3-difluorocyclopentyl)-4-methyl-5-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(3,3-difluorocyclopentyl)-4-methyl-5-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(3,3-difluorocyclopentyl)-4-methyl-5-propan-2-yl-1H-pyrimidin-6-one is Cc1nc(C2CCC(F)(F)C2)[nH]c(=O)c1C(C)C.
What is the InChIKey of 2-(3,3-difluorocyclopentyl)-4-methyl-5-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is VAMIIKXDGFXCRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2O/c1-7(2)10-8(3)16-11(17-12(10)18)9-4-5-13(14,15)6-9/h7,9H,4-6H2,1-3H3,(H,16,17,18).
What are the key properties of 2-(3,3-difluorocyclopentyl)-4-methyl-5-propan-2-yl-1H-pyrimidin-6-one?
2-(3,3-difluorocyclopentyl)-4-methyl-5-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 256.30 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluorocyclopentyl)-4-methyl-5-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 137010980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).