1-[(3,6-difluorocyclohepta-1,3,4,6-tetraen-1-yl)methyl]-5-fluoro-2-methylpyrimidin-4-one

C13H9F3N2O — CID 145173758

IUPAC1-[(3,6-difluorocyclohepta-1,3,4,6-tetraen-1-yl)methyl]-5-fluoro-2-methylpyrimidin-4-one
SMILESCc1nc(=O)c(F)cn1CC1=CC(F)=C=CC(F)=C1
InChIInChI=1S/C13H9F3N2O/c1-8-17-13(19)12(16)7-18(8)6-9-4-10(14)2-3-11(15)5-9/h2,4-5,7H,6H2,1H3
InChIKeyUMBCBGUBQJPYGN-UHFFFAOYSA-N
MW266.22 g/mol
LogP2.49
Rot. Bonds2

About 1-[(3,6-difluorocyclohepta-1,3,4,6-tetraen-1-yl)methyl]-5-fluoro-2-methylpyrimidin-4-one

1-[(3,6-difluorocyclohepta-1,3,4,6-tetraen-1-yl)methyl]-5-fluoro-2-methylpyrimidin-4-one (PubChem CID 145173758) has the molecular formula C13H9F3N2O and a molecular weight of 266.22 g/mol. Its IUPAC name is 1-[(3,6-difluorocyclohepta-1,3,4,6-tetraen-1-yl)methyl]-5-fluoro-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name1-[(3,6-difluorocyclohepta-1,3,4,6-tetraen-1-yl)methyl]-5-fluoro-2-methylpyrimidin-4-one
PubChem CID145173758
Molecular FormulaC13H9F3N2O
Molecular Weight266.22 g/mol
Exact Mass266.07
IUPAC Name1-[(3,6-difluorocyclohepta-1,3,4,6-tetraen-1-yl)methyl]-5-fluoro-2-methylpyrimidin-4-one
SMILESCc1nc(=O)c(F)cn1CC1=CC(F)=C=CC(F)=C1
InChIInChI=1S/C13H9F3N2O/c1-8-17-13(19)12(16)7-18(8)6-9-4-10(14)2-3-11(15)5-9/h2,4-5,7H,6H2,1H3
InChIKeyUMBCBGUBQJPYGN-UHFFFAOYSA-N
XLogP2.49
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.22
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(3,6-difluorocyclohepta-1,3,4,6-tetraen-1-yl)methyl]-5-fluoro-2-methylpyrimidin-4-one with MolForge

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Related Compounds

1-[(2E,3E,5Z)-2-ethylidene-4,5,6-trifluorohexa-3,5-dienyl]-5-fluoro-2-methylpyrimidin-4-one
CID 145173612
5-fluoro-2-methyl-1-[[(4R)-4-methylcyclohexa-1,5-dien-1-yl]methyl]pyrimidin-4-one
CID 145174096
2-(diethylamino)-N,N-diethyl-3H-azepine-6-carboxamide
CID 134989648
8-methyl-5H-pyrido[1,2-a][1,3]diazepin-2-one
CID 139231820

Frequently Asked Questions

What is the IUPAC name of 1-[(3,6-difluorocyclohepta-1,3,4,6-tetraen-1-yl)methyl]-5-fluoro-2-methylpyrimidin-4-one?
The IUPAC name of 1-[(3,6-difluorocyclohepta-1,3,4,6-tetraen-1-yl)methyl]-5-fluoro-2-methylpyrimidin-4-one (CID 145173758) is 1-[(3,6-difluorocyclohepta-1,3,4,6-tetraen-1-yl)methyl]-5-fluoro-2-methylpyrimidin-4-one.
What is the SMILES notation for 1-[(3,6-difluorocyclohepta-1,3,4,6-tetraen-1-yl)methyl]-5-fluoro-2-methylpyrimidin-4-one?
The canonical SMILES for 1-[(3,6-difluorocyclohepta-1,3,4,6-tetraen-1-yl)methyl]-5-fluoro-2-methylpyrimidin-4-one is Cc1nc(=O)c(F)cn1CC1=CC(F)=C=CC(F)=C1.
What is the InChIKey of 1-[(3,6-difluorocyclohepta-1,3,4,6-tetraen-1-yl)methyl]-5-fluoro-2-methylpyrimidin-4-one?
The InChIKey is UMBCBGUBQJPYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2O/c1-8-17-13(19)12(16)7-18(8)6-9-4-10(14)2-3-11(15)5-9/h2,4-5,7H,6H2,1H3.
What are the key properties of 1-[(3,6-difluorocyclohepta-1,3,4,6-tetraen-1-yl)methyl]-5-fluoro-2-methylpyrimidin-4-one?
1-[(3,6-difluorocyclohepta-1,3,4,6-tetraen-1-yl)methyl]-5-fluoro-2-methylpyrimidin-4-one has a molecular weight of 266.22 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,6-difluorocyclohepta-1,3,4,6-tetraen-1-yl)methyl]-5-fluoro-2-methylpyrimidin-4-one is sourced from PubChem (CID 145173758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).