5-fluoro-6-methyl-2-propan-2-yl-3,5,6,7-tetrahydrocyclohepta[d]pyrimidin-4-one

C13H17FN2O — CID 144566938

IUPAC5-fluoro-6-methyl-2-propan-2-yl-3,5,6,7-tetrahydrocyclohepta[d]pyrimidin-4-one
SMILESCC(C)c1nc2c(c(=O)[nH]1)C(F)C(C)CC=C2
InChIInChI=1S/C13H17FN2O/c1-7(2)12-15-9-6-4-5-8(3)11(14)10(9)13(17)16-12/h4,6-8,11H,5H2,1-3H3,(H,15,16,17)
InChIKeyUMDFSUWYDNCUAC-UHFFFAOYSA-N
MW236.29 g/mol
LogP2.96
Rot. Bonds1

About 5-fluoro-6-methyl-2-propan-2-yl-3,5,6,7-tetrahydrocyclohepta[d]pyrimidin-4-one

5-fluoro-6-methyl-2-propan-2-yl-3,5,6,7-tetrahydrocyclohepta[d]pyrimidin-4-one (PubChem CID 144566938) has the molecular formula C13H17FN2O and a molecular weight of 236.29 g/mol. Its IUPAC name is 5-fluoro-6-methyl-2-propan-2-yl-3,5,6,7-tetrahydrocyclohepta[d]pyrimidin-4-one.

Molecular Properties

Compound Name5-fluoro-6-methyl-2-propan-2-yl-3,5,6,7-tetrahydrocyclohepta[d]pyrimidin-4-one
PubChem CID144566938
Molecular FormulaC13H17FN2O
Molecular Weight236.29 g/mol
Exact Mass236.13
IUPAC Name5-fluoro-6-methyl-2-propan-2-yl-3,5,6,7-tetrahydrocyclohepta[d]pyrimidin-4-one
SMILESCC(C)c1nc2c(c(=O)[nH]1)C(F)C(C)CC=C2
InChIInChI=1S/C13H17FN2O/c1-7(2)12-15-9-6-4-5-8(3)11(14)10(9)13(17)16-12/h4,6-8,11H,5H2,1-3H3,(H,15,16,17)
InChIKeyUMDFSUWYDNCUAC-UHFFFAOYSA-N
XLogP2.96
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 5-fluoro-6-methyl-2-propan-2-yl-3,5,6,7-tetrahydrocyclohepta[d]pyrimidin-4-one with MolForge

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Related Compounds

5-ethenyl-2-[(3R)-4-ethyl-6-fluoro-6-methylheptan-3-yl]-4-methyl-1H-pyrimidin-6-one
CID 145512731
6-Methyl-5-(2-methylprop-2-en-1-yl)-2-(prop-2-en-1-yl)pyrimidin-4-ol
CID 135420403
2-pentyl-7,8-dihydro-3H-quinazolin-4-one
CID 136338008
ethane;(E)-1-fluoroprop-1-ene;5-methyl-2-[(E)-3-methylpent-1-enyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one;propane
CID 142948393
5-fluoro-6-methyl-2-propan-2-yl-3,5,6,7-tetrahydrocyclohepta[d]pyrimidin-4-one;methane;N-methylethanamine
CID 144566937
5-heptan-3-yl-2,4-dimethyl-1H-pyrimidin-6-one
CID 153722482
2,6-Dimethyl-5-(3-methylbutyl)pyrimidin-4(3h)-one
CID 135713904
2-Pentan-3-yl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
CID 135975209
2-Pentan-3-yl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 136035539
2-(3-Methylbutyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 136104567
2-(3-Methylbutyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
CID 136130855
6-Ethenyl-2-methyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 136253047

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-6-methyl-2-propan-2-yl-3,5,6,7-tetrahydrocyclohepta[d]pyrimidin-4-one?
The IUPAC name of 5-fluoro-6-methyl-2-propan-2-yl-3,5,6,7-tetrahydrocyclohepta[d]pyrimidin-4-one (CID 144566938) is 5-fluoro-6-methyl-2-propan-2-yl-3,5,6,7-tetrahydrocyclohepta[d]pyrimidin-4-one.
What is the SMILES notation for 5-fluoro-6-methyl-2-propan-2-yl-3,5,6,7-tetrahydrocyclohepta[d]pyrimidin-4-one?
The canonical SMILES for 5-fluoro-6-methyl-2-propan-2-yl-3,5,6,7-tetrahydrocyclohepta[d]pyrimidin-4-one is CC(C)c1nc2c(c(=O)[nH]1)C(F)C(C)CC=C2.
What is the InChIKey of 5-fluoro-6-methyl-2-propan-2-yl-3,5,6,7-tetrahydrocyclohepta[d]pyrimidin-4-one?
The InChIKey is UMDFSUWYDNCUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O/c1-7(2)12-15-9-6-4-5-8(3)11(14)10(9)13(17)16-12/h4,6-8,11H,5H2,1-3H3,(H,15,16,17).
What are the key properties of 5-fluoro-6-methyl-2-propan-2-yl-3,5,6,7-tetrahydrocyclohepta[d]pyrimidin-4-one?
5-fluoro-6-methyl-2-propan-2-yl-3,5,6,7-tetrahydrocyclohepta[d]pyrimidin-4-one has a molecular weight of 236.29 g/mol, XLogP of 2.96, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-6-methyl-2-propan-2-yl-3,5,6,7-tetrahydrocyclohepta[d]pyrimidin-4-one is sourced from PubChem (CID 144566938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).