5-butyl-2-[3-(phenylmethoxymethyl)cyclobutyl]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-(3-cyclopropylpropyl)-3-(difluoromethyl)-1,2-dihydropyrano[2,3-d]pyrimidine-4,7-dione;methane

C38H46F2N4O8 — CID 160956586

IUPAC5-butyl-2-[3-(phenylmethoxymethyl)cyclobutyl]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-(3-cyclopropylpropyl)-3-(difluoromethyl)-1,2-dihydropyrano[2,3-d]pyrimidine-4,7-dione;methane
SMILESC.CCCCc1cc(=O)oc2nc(OC3CC(COCc4ccccc4)C3)[nH]c(=O)c12.O=C1c2c(CCCC3CC3)cc(=O)oc2NCN1C(F)F
InChIInChI=1S/C23H26N2O5.C14H16F2N2O3.CH4/c1-2-3-9-17-12-19(26)30-22-20(17)21(27)24-23(25-22)29-18-10-16(11-18)14-28-13-15-7-5-4-6-8-15;15-14(16)18-7-17-12-11(13(18)20)9(6-10(19)21-12)3-1-2-8-4-5-8;/h4-8,12,16,18H,2-3,9-11,13-14H2,1H3,(H,24,25,27);6,8,14,17H,1-5,7H2;1H4
InChIKeySWLURRJGVLZDKR-UHFFFAOYSA-N
MW724.80 g/mol
LogP6.65
Rot. Bonds14

About 5-butyl-2-[3-(phenylmethoxymethyl)cyclobutyl]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-(3-cyclopropylpropyl)-3-(difluoromethyl)-1,2-dihydropyrano[2,3-d]pyrimidine-4,7-dione;methane

5-butyl-2-[3-(phenylmethoxymethyl)cyclobutyl]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-(3-cyclopropylpropyl)-3-(difluoromethyl)-1,2-dihydropyrano[2,3-d]pyrimidine-4,7-dione;methane (PubChem CID 160956586) has the molecular formula C38H46F2N4O8 and a molecular weight of 724.80 g/mol. Its IUPAC name is 5-butyl-2-[3-(phenylmethoxymethyl)cyclobutyl]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-(3-cyclopropylpropyl)-3-(difluoromethyl)-1,2-dihydropyrano[2,3-d]pyrimidine-4,7-dione;methane.

Molecular Properties

Compound Name5-butyl-2-[3-(phenylmethoxymethyl)cyclobutyl]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-(3-cyclopropylpropyl)-3-(difluoromethyl)-1,2-dihydropyrano[2,3-d]pyrimidine-4,7-dione;methane
PubChem CID160956586
Molecular FormulaC38H46F2N4O8
Molecular Weight724.80 g/mol
Exact Mass724.33
IUPAC Name5-butyl-2-[3-(phenylmethoxymethyl)cyclobutyl]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-(3-cyclopropylpropyl)-3-(difluoromethyl)-1,2-dihydropyrano[2,3-d]pyrimidine-4,7-dione;methane
SMILESC.CCCCc1cc(=O)oc2nc(OC3CC(COCc4ccccc4)C3)[nH]c(=O)c12.O=C1c2c(CCCC3CC3)cc(=O)oc2NCN1C(F)F
InChIInChI=1S/C23H26N2O5.C14H16F2N2O3.CH4/c1-2-3-9-17-12-19(26)30-22-20(17)21(27)24-23(25-22)29-18-10-16(11-18)14-28-13-15-7-5-4-6-8-15;15-14(16)18-7-17-12-11(13(18)20)9(6-10(19)21-12)3-1-2-8-4-5-8;/h4-8,12,16,18H,2-3,9-11,13-14H2,1H3,(H,24,25,27);6,8,14,17H,1-5,7H2;1H4
InChIKeySWLURRJGVLZDKR-UHFFFAOYSA-N
XLogP6.65
TPSA156.97 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.80
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 5-butyl-2-[3-(phenylmethoxymethyl)cyclobutyl]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-(3-cyclopropylpropyl)-3-(difluoromethyl)-1,2-dihydropyrano[2,3-d]pyrimidine-4,7-dione;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-[3-(phenylmethoxymethyl)cyclobutyl]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-(3-cyclopropylpropyl)-3-(difluoromethyl)-1,2-dihydropyrano[2,3-d]pyrimidine-4,7-dione;methane?
The IUPAC name of 5-butyl-2-[3-(phenylmethoxymethyl)cyclobutyl]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-(3-cyclopropylpropyl)-3-(difluoromethyl)-1,2-dihydropyrano[2,3-d]pyrimidine-4,7-dione;methane (CID 160956586) is 5-butyl-2-[3-(phenylmethoxymethyl)cyclobutyl]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-(3-cyclopropylpropyl)-3-(difluoromethyl)-1,2-dihydropyrano[2,3-d]pyrimidine-4,7-dione;methane.
What is the SMILES notation for 5-butyl-2-[3-(phenylmethoxymethyl)cyclobutyl]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-(3-cyclopropylpropyl)-3-(difluoromethyl)-1,2-dihydropyrano[2,3-d]pyrimidine-4,7-dione;methane?
The canonical SMILES for 5-butyl-2-[3-(phenylmethoxymethyl)cyclobutyl]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-(3-cyclopropylpropyl)-3-(difluoromethyl)-1,2-dihydropyrano[2,3-d]pyrimidine-4,7-dione;methane is C.CCCCc1cc(=O)oc2nc(OC3CC(COCc4ccccc4)C3)[nH]c(=O)c12.O=C1c2c(CCCC3CC3)cc(=O)oc2NCN1C(F)F.
What is the InChIKey of 5-butyl-2-[3-(phenylmethoxymethyl)cyclobutyl]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-(3-cyclopropylpropyl)-3-(difluoromethyl)-1,2-dihydropyrano[2,3-d]pyrimidine-4,7-dione;methane?
The InChIKey is SWLURRJGVLZDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O5.C14H16F2N2O3.CH4/c1-2-3-9-17-12-19(26)30-22-20(17)21(27)24-23(25-22)29-18-10-16(11-18)14-28-13-15-7-5-4-6-8-15;15-14(16)18-7-17-12-11(13(18)20)9(6-10(19)21-12)3-1-2-8-4-5-8;/h4-8,12,16,18H,2-3,9-11,13-14H2,1H3,(H,24,25,27);6,8,14,17H,1-5,7H2;1H4.
What are the key properties of 5-butyl-2-[3-(phenylmethoxymethyl)cyclobutyl]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-(3-cyclopropylpropyl)-3-(difluoromethyl)-1,2-dihydropyrano[2,3-d]pyrimidine-4,7-dione;methane?
5-butyl-2-[3-(phenylmethoxymethyl)cyclobutyl]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-(3-cyclopropylpropyl)-3-(difluoromethyl)-1,2-dihydropyrano[2,3-d]pyrimidine-4,7-dione;methane has a molecular weight of 724.80 g/mol, XLogP of 6.65, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-[3-(phenylmethoxymethyl)cyclobutyl]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-(3-cyclopropylpropyl)-3-(difluoromethyl)-1,2-dihydropyrano[2,3-d]pyrimidine-4,7-dione;methane is sourced from PubChem (CID 160956586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).