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

C29H32F2N4O6S2 — CID 158971447

About 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

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 (PubChem CID 158971447) has the molecular formula C29H32F2N4O6S2 and a molecular weight of 634.73 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 158971447
• Molecular Formula: C29H32F2N4O6S2
• Molecular Weight: 634.73 g/mol
• Exact Mass: 634.17
• IUPAC Name: 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
• SMILES: CSc1nc2oc(=O)cc(CCCC3CC3)c2c(=O)[nH]1.CSc1nc2oc(=O)cc(CCCC3CC3)c2c(=O)n1C(F)F
• InChI: InChI=1S/C15H16F2N2O3S.C14H16N2O3S/c1-23-15-18-12-11(13(21)19(15)14(16)17)9(7-10(20)22-12)4-2-3-8-5-6-8;1-20-14-15-12(18)11-9(4-2-3-8-5-6-8)7-10(17)19-13(11)16-14/h7-8,14H,2-6H2,1H3;7-8H,2-6H2,1H3,(H,15,16,18)
• InChIKey: JNWIFYKQFGSFLT-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 141.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	634.73
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CSc1nc2oc(=O)cc(CCCC3CC3)c2c(=O)[nH]1.CSc1nc2oc(=O)cc(CCCC3CC3)c2c(=O)n1C(F)F.

What is the InChIKey of 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?

The InChIKey is JNWIFYKQFGSFLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2N2O3S.C14H16N2O3S/c1-23-15-18-12-11(13(21)19(15)14(16)17)9(7-10(20)22-12)4-2-3-8-5-6-8;1-20-14-15-12(18)11-9(4-2-3-8-5-6-8)7-10(17)19-13(11)16-14/h7-8,14H,2-6H2,1H3;7-8H,2-6H2,1H3,(H,15,16,18).

What are the key properties of 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?

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 has a molecular weight of 634.73 g/mol, XLogP of 5.53, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 158971447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).