5-(4-cyclopropylbutyl)-2-(difluoromethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione

C15H16F2N2O3 — CID 53324057

IUPAC5-(4-cyclopropylbutyl)-2-(difluoromethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESO=c1cc(CCCCC2CC2)c2c(=O)[nH]c(C(F)F)nc2o1
InChIInChI=1S/C15H16F2N2O3/c16-12(17)13-18-14(21)11-9(4-2-1-3-8-5-6-8)7-10(20)22-15(11)19-13/h7-8,12H,1-6H2,(H,18,19,21)
InChIKeyLEDFDZPKDTWQAN-UHFFFAOYSA-N
MW310.30 g/mol
LogP2.94
Rot. Bonds6

About 5-(4-cyclopropylbutyl)-2-(difluoromethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione

5-(4-cyclopropylbutyl)-2-(difluoromethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione (PubChem CID 53324057) has the molecular formula C15H16F2N2O3 and a molecular weight of 310.30 g/mol. Its IUPAC name is 5-(4-cyclopropylbutyl)-2-(difluoromethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name5-(4-cyclopropylbutyl)-2-(difluoromethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione
PubChem CID53324057
Molecular FormulaC15H16F2N2O3
Molecular Weight310.30 g/mol
Exact Mass310.11
IUPAC Name5-(4-cyclopropylbutyl)-2-(difluoromethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESO=c1cc(CCCCC2CC2)c2c(=O)[nH]c(C(F)F)nc2o1
InChIInChI=1S/C15H16F2N2O3/c16-12(17)13-18-14(21)11-9(4-2-1-3-8-5-6-8)7-10(20)22-15(11)19-13/h7-8,12H,1-6H2,(H,18,19,21)
InChIKeyLEDFDZPKDTWQAN-UHFFFAOYSA-N
XLogP2.94
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(difluoromethyl)-5-hexyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 24955642
2-(difluoromethyl)-5-[3-(2-propan-2-ylcyclopropyl)propyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 59343576
5-(4-cyclopropylbutyl)-2-[(4,4-difluorocyclohexylidene)amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 58925952
5-(3-cyclopropyl-2-oxopropyl)-2-(1-fluoroethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 58187743
5-(3-cyclopropylpropyl)-3-(difluoromethyl)-2-methylsulfanylpyrano[2,3-d]pyrimidine-4,7-dione;5-(3-cyclopropylpropyl)-2-methylsulfanyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 158971447
5-(3-cyclopropylpropyl)-2-hexan-2-yloxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 152958325
5-[2-(2-ethylcyclopropyl)ethyl]-2-(1-fluoroethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 58187435
5-(2-cyclopentylethyl)-2-(fluoromethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 24954567
5-[2-(2-cyclopentylcyclopropyl)ethyl]-2-(1-fluoroethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-[3-(2-cyclopentylcyclopropyl)propyl]-2-(1-fluoroethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;2-(1-fluoroethyl)-5-[3-(2-propan-2-ylcyclopropyl)propyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 123986408
5-[3-(1-chlorocyclopropyl)propyl]-2-(1-fluoroethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;2-(1-fluoroethyl)-5-[3-(1-propylcyclopropyl)propyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 123666649
5-(2-cyclopentylethyl)-2-methoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 57390147
2-(difluoromethyl)-5-[(3-phenylphenyl)methyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 59343618

Frequently Asked Questions

What is the IUPAC name of 5-(4-cyclopropylbutyl)-2-(difluoromethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 5-(4-cyclopropylbutyl)-2-(difluoromethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione (CID 53324057) is 5-(4-cyclopropylbutyl)-2-(difluoromethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 5-(4-cyclopropylbutyl)-2-(difluoromethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 5-(4-cyclopropylbutyl)-2-(difluoromethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione is O=c1cc(CCCCC2CC2)c2c(=O)[nH]c(C(F)F)nc2o1.
What is the InChIKey of 5-(4-cyclopropylbutyl)-2-(difluoromethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The InChIKey is LEDFDZPKDTWQAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2N2O3/c16-12(17)13-18-14(21)11-9(4-2-1-3-8-5-6-8)7-10(20)22-15(11)19-13/h7-8,12H,1-6H2,(H,18,19,21).
What are the key properties of 5-(4-cyclopropylbutyl)-2-(difluoromethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
5-(4-cyclopropylbutyl)-2-(difluoromethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione has a molecular weight of 310.30 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-cyclopropylbutyl)-2-(difluoromethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 53324057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).