8-(4,4-difluorocyclohexyl)-2,3-dimethyl-5H-pteridine-4,6,7-trione

C14H16F2N4O3 — CID 177234070

IUPAC8-(4,4-difluorocyclohexyl)-2,3-dimethyl-5H-pteridine-4,6,7-trione
SMILESCc1nc2c([nH]c(=O)c(=O)n2C2CCC(F)(F)CC2)c(=O)n1C
InChIInChI=1S/C14H16F2N4O3/c1-7-17-10-9(12(22)19(7)2)18-11(21)13(23)20(10)8-3-5-14(15,16)6-4-8/h8H,3-6H2,1-2H3,(H,18,21)
InChIKeyMGCDFJXWKDDCGF-UHFFFAOYSA-N
MW326.30 g/mol
LogP0.84
Rot. Bonds1

About 8-(4,4-difluorocyclohexyl)-2,3-dimethyl-5H-pteridine-4,6,7-trione

8-(4,4-difluorocyclohexyl)-2,3-dimethyl-5H-pteridine-4,6,7-trione (PubChem CID 177234070) has the molecular formula C14H16F2N4O3 and a molecular weight of 326.30 g/mol. Its IUPAC name is 8-(4,4-difluorocyclohexyl)-2,3-dimethyl-5H-pteridine-4,6,7-trione.

Molecular Properties

Compound Name8-(4,4-difluorocyclohexyl)-2,3-dimethyl-5H-pteridine-4,6,7-trione
PubChem CID177234070
Molecular FormulaC14H16F2N4O3
Molecular Weight326.30 g/mol
Exact Mass326.12
IUPAC Name8-(4,4-difluorocyclohexyl)-2,3-dimethyl-5H-pteridine-4,6,7-trione
SMILESCc1nc2c([nH]c(=O)c(=O)n2C2CCC(F)(F)CC2)c(=O)n1C
InChIInChI=1S/C14H16F2N4O3/c1-7-17-10-9(12(22)19(7)2)18-11(21)13(23)20(10)8-3-5-14(15,16)6-4-8/h8H,3-6H2,1-2H3,(H,18,21)
InChIKeyMGCDFJXWKDDCGF-UHFFFAOYSA-N
XLogP0.84
TPSA89.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-butyl-6-(difluoromethyl)-3-methyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione
CID 135900031
6-(difluoromethyl)-3-methyl-1-pentyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione
CID 135900041
6-(difluoromethyl)-1-(5,5-difluoropentyl)-3-methyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione
CID 135900076
6-(difluoromethyl)-1-(4-fluorobutyl)-3-methyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione
CID 135900079
6-(difluoromethyl)-1-hexyl-3-methyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione
CID 135900081
1-(5,5-difluoropentyl)-6-(1-fluoroethyl)-3-methyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione
CID 135988585
6-(1-fluoroethyl)-3-methyl-1-pentyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione
CID 135988586
6-(1-fluoroethyl)-1-hexyl-3-methyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione
CID 135988599
6-(Difluoromethyl)-1-hexyl-3-methyl-4,7-dihydropyrimido[5,4-d]pyrimidine-2,8-dione
CID 136633617
6-(difluoromethyl)-1-(4-fluoropentyl)-3-methyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione
CID 145495622
2-amino-8-cyclopentyl-6-(2,2-difluoroethylamino)-3H-pteridine-4,7-dione
CID 175788875
6-[(4,4-Difluorocyclohexyl)amino]-2,3-dimethyl-5-nitrosopyrimidin-1-ium-4-one
CID 177233962

Frequently Asked Questions

What is the IUPAC name of 8-(4,4-difluorocyclohexyl)-2,3-dimethyl-5H-pteridine-4,6,7-trione?
The IUPAC name of 8-(4,4-difluorocyclohexyl)-2,3-dimethyl-5H-pteridine-4,6,7-trione (CID 177234070) is 8-(4,4-difluorocyclohexyl)-2,3-dimethyl-5H-pteridine-4,6,7-trione.
What is the SMILES notation for 8-(4,4-difluorocyclohexyl)-2,3-dimethyl-5H-pteridine-4,6,7-trione?
The canonical SMILES for 8-(4,4-difluorocyclohexyl)-2,3-dimethyl-5H-pteridine-4,6,7-trione is Cc1nc2c([nH]c(=O)c(=O)n2C2CCC(F)(F)CC2)c(=O)n1C.
What is the InChIKey of 8-(4,4-difluorocyclohexyl)-2,3-dimethyl-5H-pteridine-4,6,7-trione?
The InChIKey is MGCDFJXWKDDCGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N4O3/c1-7-17-10-9(12(22)19(7)2)18-11(21)13(23)20(10)8-3-5-14(15,16)6-4-8/h8H,3-6H2,1-2H3,(H,18,21).
What are the key properties of 8-(4,4-difluorocyclohexyl)-2,3-dimethyl-5H-pteridine-4,6,7-trione?
8-(4,4-difluorocyclohexyl)-2,3-dimethyl-5H-pteridine-4,6,7-trione has a molecular weight of 326.30 g/mol, XLogP of 0.84, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4,4-difluorocyclohexyl)-2,3-dimethyl-5H-pteridine-4,6,7-trione is sourced from PubChem (CID 177234070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).