7-(4-fluorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,3-dimethyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione

C21H22F2N4O2S — CID 73217830

IUPAC7-(4-fluorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,3-dimethyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCN1C(=O)C2C(SCc3ccc(F)cc3)NC(c3ccc(F)cc3)NC2N(C)C1=O
InChIInChI=1S/C21H22F2N4O2S/c1-26-18-16(20(28)27(2)21(26)29)19(30-11-12-3-7-14(22)8-4-12)25-17(24-18)13-5-9-15(23)10-6-13/h3-10,16-19,24-25H,11H2,1-2H3
InChIKeyRLJWSKGUFHJTCP-UHFFFAOYSA-N
MW432.50 g/mol
LogP2.88
Rot. Bonds4

About 7-(4-fluorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,3-dimethyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione

7-(4-fluorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,3-dimethyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 73217830) has the molecular formula C21H22F2N4O2S and a molecular weight of 432.50 g/mol. Its IUPAC name is 7-(4-fluorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,3-dimethyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name7-(4-fluorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,3-dimethyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID73217830
Molecular FormulaC21H22F2N4O2S
Molecular Weight432.50 g/mol
Exact Mass432.14
IUPAC Name7-(4-fluorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,3-dimethyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCN1C(=O)C2C(SCc3ccc(F)cc3)NC(c3ccc(F)cc3)NC2N(C)C1=O
InChIInChI=1S/C21H22F2N4O2S/c1-26-18-16(20(28)27(2)21(26)29)19(30-11-12-3-7-14(22)8-4-12)25-17(24-18)13-5-9-15(23)10-6-13/h3-10,16-19,24-25H,11H2,1-2H3
InChIKeyRLJWSKGUFHJTCP-UHFFFAOYSA-N
XLogP2.88
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 7-(4-fluorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,3-dimethyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(4-fluorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,3-dimethyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 7-(4-fluorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,3-dimethyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione (CID 73217830) is 7-(4-fluorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,3-dimethyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 7-(4-fluorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,3-dimethyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 7-(4-fluorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,3-dimethyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione is CN1C(=O)C2C(SCc3ccc(F)cc3)NC(c3ccc(F)cc3)NC2N(C)C1=O.
What is the InChIKey of 7-(4-fluorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,3-dimethyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is RLJWSKGUFHJTCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4O2S/c1-26-18-16(20(28)27(2)21(26)29)19(30-11-12-3-7-14(22)8-4-12)25-17(24-18)13-5-9-15(23)10-6-13/h3-10,16-19,24-25H,11H2,1-2H3.
What are the key properties of 7-(4-fluorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,3-dimethyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione?
7-(4-fluorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,3-dimethyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 432.50 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-fluorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,3-dimethyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 73217830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).