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

C21H14F2N2O3 — CID 59343618

IUPAC2-(difluoromethyl)-5-[(3-phenylphenyl)methyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESO=c1cc(Cc2cccc(-c3ccccc3)c2)c2c(=O)[nH]c(C(F)F)nc2o1
InChIInChI=1S/C21H14F2N2O3/c22-18(23)19-24-20(27)17-15(11-16(26)28-21(17)25-19)10-12-5-4-8-14(9-12)13-6-2-1-3-7-13/h1-9,11,18H,10H2,(H,24,25,27)
InChIKeyAXSCGQBUYNYLKT-UHFFFAOYSA-N
MW380.35 g/mol
LogP4.07
Rot. Bonds4

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

2-(difluoromethyl)-5-[(3-phenylphenyl)methyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione (PubChem CID 59343618) has the molecular formula C21H14F2N2O3 and a molecular weight of 380.35 g/mol. Its IUPAC name is 2-(difluoromethyl)-5-[(3-phenylphenyl)methyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name2-(difluoromethyl)-5-[(3-phenylphenyl)methyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione
PubChem CID59343618
Molecular FormulaC21H14F2N2O3
Molecular Weight380.35 g/mol
Exact Mass380.10
IUPAC Name2-(difluoromethyl)-5-[(3-phenylphenyl)methyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESO=c1cc(Cc2cccc(-c3ccccc3)c2)c2c(=O)[nH]c(C(F)F)nc2o1
InChIInChI=1S/C21H14F2N2O3/c22-18(23)19-24-20(27)17-15(11-16(26)28-21(17)25-19)10-12-5-4-8-14(9-12)13-6-2-1-3-7-13/h1-9,11,18H,10H2,(H,24,25,27)
InChIKeyAXSCGQBUYNYLKT-UHFFFAOYSA-N
XLogP4.07
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.35
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-fluoroethyl)-5-[(3-phenylphenyl)methyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 58187528
2-(difluoromethyl)-5-hexyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 24955642
5-(4-cyclopropylbutyl)-2-(difluoromethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 53324057
5-ethyl-2-(2-phenylethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 53326574
2-(difluoromethyl)-5-[3-(2-propan-2-ylcyclopropyl)propyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 59343576
5-ethyl-2-phenylmethoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 57397199
2-[[3-(3-chloro-4-fluorophenyl)phenyl]methoxy]-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 59304895
2-[[2-(3-aminophenyl)phenyl]methoxy]-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 89271872
2-[[2-[3-(cyclobutyloxymethyl)phenyl]phenyl]methoxy]-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 143333035
5-(3-cyclopropyl-2-oxopropyl)-2-(1-fluoroethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 58187743
5-[2-(2-ethylcyclopropyl)ethyl]-2-(1-fluoroethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 58187435
5-ethyl-2-(3-methyl-1-phenylbutoxy)-3H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 163869895

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-5-[(3-phenylphenyl)methyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 2-(difluoromethyl)-5-[(3-phenylphenyl)methyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione (CID 59343618) is 2-(difluoromethyl)-5-[(3-phenylphenyl)methyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 2-(difluoromethyl)-5-[(3-phenylphenyl)methyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 2-(difluoromethyl)-5-[(3-phenylphenyl)methyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione is O=c1cc(Cc2cccc(-c3ccccc3)c2)c2c(=O)[nH]c(C(F)F)nc2o1.
What is the InChIKey of 2-(difluoromethyl)-5-[(3-phenylphenyl)methyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The InChIKey is AXSCGQBUYNYLKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F2N2O3/c22-18(23)19-24-20(27)17-15(11-16(26)28-21(17)25-19)10-12-5-4-8-14(9-12)13-6-2-1-3-7-13/h1-9,11,18H,10H2,(H,24,25,27).
What are the key properties of 2-(difluoromethyl)-5-[(3-phenylphenyl)methyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
2-(difluoromethyl)-5-[(3-phenylphenyl)methyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione has a molecular weight of 380.35 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-5-[(3-phenylphenyl)methyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 59343618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).