5-[1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl]sulfanyl-3,7-dimethyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione

C22H24F2N4O4S — CID 16520491

IUPAC5-[1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl]sulfanyl-3,7-dimethyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCc1nc(SC(C)C(=O)c2ccc(OC(F)F)cc2)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1
InChIInChI=1S/C22H24F2N4O4S/c1-11(2)10-28-18-16(20(30)27(5)22(28)31)19(26-13(4)25-18)33-12(3)17(29)14-6-8-15(9-7-14)32-21(23)24/h6-9,11-12,21H,10H2,1-5H3
InChIKeyFXHNKAUOBUHFIT-UHFFFAOYSA-N
MW478.52 g/mol
LogP3.42
Rot. Bonds8

About 5-[1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl]sulfanyl-3,7-dimethyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione

5-[1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl]sulfanyl-3,7-dimethyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 16520491) has the molecular formula C22H24F2N4O4S and a molecular weight of 478.52 g/mol. Its IUPAC name is 5-[1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl]sulfanyl-3,7-dimethyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl]sulfanyl-3,7-dimethyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID16520491
Molecular FormulaC22H24F2N4O4S
Molecular Weight478.52 g/mol
Exact Mass478.15
IUPAC Name5-[1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl]sulfanyl-3,7-dimethyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCc1nc(SC(C)C(=O)c2ccc(OC(F)F)cc2)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1
InChIInChI=1S/C22H24F2N4O4S/c1-11(2)10-28-18-16(20(30)27(5)22(28)31)19(26-13(4)25-18)33-12(3)17(29)14-6-8-15(9-7-14)32-21(23)24/h6-9,11-12,21H,10H2,1-5H3
InChIKeyFXHNKAUOBUHFIT-UHFFFAOYSA-N
XLogP3.42
TPSA96.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl]sulfanyl-3,7-dimethyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 5-[1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl]sulfanyl-3,7-dimethyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione (CID 16520491) is 5-[1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl]sulfanyl-3,7-dimethyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 5-[1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl]sulfanyl-3,7-dimethyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 5-[1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl]sulfanyl-3,7-dimethyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione is Cc1nc(SC(C)C(=O)c2ccc(OC(F)F)cc2)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1.
What is the InChIKey of 5-[1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl]sulfanyl-3,7-dimethyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is FXHNKAUOBUHFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N4O4S/c1-11(2)10-28-18-16(20(30)27(5)22(28)31)19(26-13(4)25-18)33-12(3)17(29)14-6-8-15(9-7-14)32-21(23)24/h6-9,11-12,21H,10H2,1-5H3.
What are the key properties of 5-[1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl]sulfanyl-3,7-dimethyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
5-[1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl]sulfanyl-3,7-dimethyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 478.52 g/mol, XLogP of 3.42, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl]sulfanyl-3,7-dimethyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 16520491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).