2-(difluoromethyl)-5-[3-(1-fluorocyclopropyl)propyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione

C14H13F3N2O3 — CID 53326591

IUPAC2-(difluoromethyl)-5-[3-(1-fluorocyclopropyl)propyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESO=c1cc(CCCC2(F)CC2)c2c(=O)[nH]c(C(F)F)nc2o1
InChIInChI=1S/C14H13F3N2O3/c15-10(16)11-18-12(21)9-7(2-1-3-14(17)4-5-14)6-8(20)22-13(9)19-11/h6,10H,1-5H2,(H,18,19,21)
InChIKeyDNKJUZHUURYUHX-UHFFFAOYSA-N
MW314.26 g/mol
LogP2.64
Rot. Bonds5

About 2-(difluoromethyl)-5-[3-(1-fluorocyclopropyl)propyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione

2-(difluoromethyl)-5-[3-(1-fluorocyclopropyl)propyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione (PubChem CID 53326591) has the molecular formula C14H13F3N2O3 and a molecular weight of 314.26 g/mol. Its IUPAC name is 2-(difluoromethyl)-5-[3-(1-fluorocyclopropyl)propyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name2-(difluoromethyl)-5-[3-(1-fluorocyclopropyl)propyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione
PubChem CID53326591
Molecular FormulaC14H13F3N2O3
Molecular Weight314.26 g/mol
Exact Mass314.09
IUPAC Name2-(difluoromethyl)-5-[3-(1-fluorocyclopropyl)propyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESO=c1cc(CCCC2(F)CC2)c2c(=O)[nH]c(C(F)F)nc2o1
InChIInChI=1S/C14H13F3N2O3/c15-10(16)11-18-12(21)9-7(2-1-3-14(17)4-5-14)6-8(20)22-13(9)19-11/h6,10H,1-5H2,(H,18,19,21)
InChIKeyDNKJUZHUURYUHX-UHFFFAOYSA-N
XLogP2.64
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.26
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[difluoromethyl-5-pentyl-4H-pyrano[2,3-d]pyrimidine-4,7(3H)-dione
CID 24954204
5-(2-cyclobutylethyl)-2-(difluoromethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 24954941
5-butyl-2-(difluoromethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 24955288
5-(2-cyclopropylethyl)-2-(difluoromethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 24955294
2-(difluoromethyl)-5-hexyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 24955642
2-(difluoromethyl)-5-(3-(1-methylcyclopropyl)propyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 24955646
4H-Pyrano[2,3-d]pyrimidine-4,7(3H)-dione, 5-(3-cyclopropylpropyl)-2-(difluoromethyl)-
CID 51346919
2-(difluoromethyl)-5-(2-(3-methylcyclobutyl)ethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 53317492
2-(difluoromethyl)-5-(3-(1-ethylcyclopropyl)propyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 53318746
2-(difluoromethyl)-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 53318768
2-(difluoromethyl)-5-(3-(1-isopropylcyclopropyl)propyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 53324034
5-(cyclobutylmethyl)-2-(difluoromethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 53317491

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-5-[3-(1-fluorocyclopropyl)propyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 2-(difluoromethyl)-5-[3-(1-fluorocyclopropyl)propyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione (CID 53326591) is 2-(difluoromethyl)-5-[3-(1-fluorocyclopropyl)propyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 2-(difluoromethyl)-5-[3-(1-fluorocyclopropyl)propyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 2-(difluoromethyl)-5-[3-(1-fluorocyclopropyl)propyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione is O=c1cc(CCCC2(F)CC2)c2c(=O)[nH]c(C(F)F)nc2o1.
What is the InChIKey of 2-(difluoromethyl)-5-[3-(1-fluorocyclopropyl)propyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The InChIKey is DNKJUZHUURYUHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O3/c15-10(16)11-18-12(21)9-7(2-1-3-14(17)4-5-14)6-8(20)22-13(9)19-11/h6,10H,1-5H2,(H,18,19,21).
What are the key properties of 2-(difluoromethyl)-5-[3-(1-fluorocyclopropyl)propyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
2-(difluoromethyl)-5-[3-(1-fluorocyclopropyl)propyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione has a molecular weight of 314.26 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-5-[3-(1-fluorocyclopropyl)propyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 53326591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).