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

C17H18F2N2O3 — CID 53325342

IUPAC5-[3-(1-cyclopropylcyclopropyl)propyl]-2-(difluoromethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESO=c1cc(CCCC2(C3CC3)CC2)c2c(=O)[nH]c(C(F)F)nc2o1
InChIInChI=1S/C17H18F2N2O3/c18-13(19)14-20-15(23)12-9(8-11(22)24-16(12)21-14)2-1-5-17(6-7-17)10-3-4-10/h8,10,13H,1-7H2,(H,20,21,23)
InChIKeyJACYLBDBFSDTMN-UHFFFAOYSA-N
MW336.34 g/mol
LogP3.33
Rot. Bonds6

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

5-[3-(1-cyclopropylcyclopropyl)propyl]-2-(difluoromethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione (PubChem CID 53325342) has the molecular formula C17H18F2N2O3 and a molecular weight of 336.34 g/mol. Its IUPAC name is 5-[3-(1-cyclopropylcyclopropyl)propyl]-2-(difluoromethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name5-[3-(1-cyclopropylcyclopropyl)propyl]-2-(difluoromethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione
PubChem CID53325342
Molecular FormulaC17H18F2N2O3
Molecular Weight336.34 g/mol
Exact Mass336.13
IUPAC Name5-[3-(1-cyclopropylcyclopropyl)propyl]-2-(difluoromethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESO=c1cc(CCCC2(C3CC3)CC2)c2c(=O)[nH]c(C(F)F)nc2o1
InChIInChI=1S/C17H18F2N2O3/c18-13(19)14-20-15(23)12-9(8-11(22)24-16(12)21-14)2-1-5-17(6-7-17)10-3-4-10/h8,10,13H,1-7H2,(H,20,21,23)
InChIKeyJACYLBDBFSDTMN-UHFFFAOYSA-N
XLogP3.33
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(1-cyclopropylcyclopropyl)propyl]-2-(difluoromethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 5-[3-(1-cyclopropylcyclopropyl)propyl]-2-(difluoromethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione (CID 53325342) is 5-[3-(1-cyclopropylcyclopropyl)propyl]-2-(difluoromethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 5-[3-(1-cyclopropylcyclopropyl)propyl]-2-(difluoromethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 5-[3-(1-cyclopropylcyclopropyl)propyl]-2-(difluoromethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione is O=c1cc(CCCC2(C3CC3)CC2)c2c(=O)[nH]c(C(F)F)nc2o1.
What is the InChIKey of 5-[3-(1-cyclopropylcyclopropyl)propyl]-2-(difluoromethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The InChIKey is JACYLBDBFSDTMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N2O3/c18-13(19)14-20-15(23)12-9(8-11(22)24-16(12)21-14)2-1-5-17(6-7-17)10-3-4-10/h8,10,13H,1-7H2,(H,20,21,23).
What are the key properties of 5-[3-(1-cyclopropylcyclopropyl)propyl]-2-(difluoromethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
5-[3-(1-cyclopropylcyclopropyl)propyl]-2-(difluoromethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione has a molecular weight of 336.34 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(1-cyclopropylcyclopropyl)propyl]-2-(difluoromethyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 53325342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).