1-(2-phenylethyl)-2-sulfanylidene-5,5-bis(trifluoromethyl)-6,8-dihydropyrimido[4,5-d]pyrimidine-4,7-dione

C16H12F6N4O2S — CID 2971906

IUPAC1-(2-phenylethyl)-2-sulfanylidene-5,5-bis(trifluoromethyl)-6,8-dihydropyrimido[4,5-d]pyrimidine-4,7-dione
SMILESO=C1Nc2c(c(=O)[nH]c(=S)n2CCc2ccccc2)C(C(F)(F)F)(C(F)(F)F)N1
InChIInChI=1S/C16H12F6N4O2S/c17-15(18,19)14(16(20,21)22)9-10(23-12(28)25-14)26(13(29)24-11(9)27)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,23,25,28)(H,24,27,29)
InChIKeyAVDXQIWNRZBSPR-UHFFFAOYSA-N
MW438.35 g/mol
LogP3.60
Rot. Bonds3

About 1-(2-phenylethyl)-2-sulfanylidene-5,5-bis(trifluoromethyl)-6,8-dihydropyrimido[4,5-d]pyrimidine-4,7-dione

1-(2-phenylethyl)-2-sulfanylidene-5,5-bis(trifluoromethyl)-6,8-dihydropyrimido[4,5-d]pyrimidine-4,7-dione (PubChem CID 2971906) has the molecular formula C16H12F6N4O2S and a molecular weight of 438.35 g/mol. Its IUPAC name is 1-(2-phenylethyl)-2-sulfanylidene-5,5-bis(trifluoromethyl)-6,8-dihydropyrimido[4,5-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name1-(2-phenylethyl)-2-sulfanylidene-5,5-bis(trifluoromethyl)-6,8-dihydropyrimido[4,5-d]pyrimidine-4,7-dione
PubChem CID2971906
Molecular FormulaC16H12F6N4O2S
Molecular Weight438.35 g/mol
Exact Mass438.06
IUPAC Name1-(2-phenylethyl)-2-sulfanylidene-5,5-bis(trifluoromethyl)-6,8-dihydropyrimido[4,5-d]pyrimidine-4,7-dione
SMILESO=C1Nc2c(c(=O)[nH]c(=S)n2CCc2ccccc2)C(C(F)(F)F)(C(F)(F)F)N1
InChIInChI=1S/C16H12F6N4O2S/c17-15(18,19)14(16(20,21)22)9-10(23-12(28)25-14)26(13(29)24-11(9)27)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,23,25,28)(H,24,27,29)
InChIKeyAVDXQIWNRZBSPR-UHFFFAOYSA-N
XLogP3.60
TPSA78.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.35
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylethyl)-2-sulfanylidene-5,5-bis(trifluoromethyl)-6,8-dihydropyrimido[4,5-d]pyrimidine-4,7-dione?
The IUPAC name of 1-(2-phenylethyl)-2-sulfanylidene-5,5-bis(trifluoromethyl)-6,8-dihydropyrimido[4,5-d]pyrimidine-4,7-dione (CID 2971906) is 1-(2-phenylethyl)-2-sulfanylidene-5,5-bis(trifluoromethyl)-6,8-dihydropyrimido[4,5-d]pyrimidine-4,7-dione.
What is the SMILES notation for 1-(2-phenylethyl)-2-sulfanylidene-5,5-bis(trifluoromethyl)-6,8-dihydropyrimido[4,5-d]pyrimidine-4,7-dione?
The canonical SMILES for 1-(2-phenylethyl)-2-sulfanylidene-5,5-bis(trifluoromethyl)-6,8-dihydropyrimido[4,5-d]pyrimidine-4,7-dione is O=C1Nc2c(c(=O)[nH]c(=S)n2CCc2ccccc2)C(C(F)(F)F)(C(F)(F)F)N1.
What is the InChIKey of 1-(2-phenylethyl)-2-sulfanylidene-5,5-bis(trifluoromethyl)-6,8-dihydropyrimido[4,5-d]pyrimidine-4,7-dione?
The InChIKey is AVDXQIWNRZBSPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F6N4O2S/c17-15(18,19)14(16(20,21)22)9-10(23-12(28)25-14)26(13(29)24-11(9)27)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,23,25,28)(H,24,27,29).
What are the key properties of 1-(2-phenylethyl)-2-sulfanylidene-5,5-bis(trifluoromethyl)-6,8-dihydropyrimido[4,5-d]pyrimidine-4,7-dione?
1-(2-phenylethyl)-2-sulfanylidene-5,5-bis(trifluoromethyl)-6,8-dihydropyrimido[4,5-d]pyrimidine-4,7-dione has a molecular weight of 438.35 g/mol, XLogP of 3.60, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylethyl)-2-sulfanylidene-5,5-bis(trifluoromethyl)-6,8-dihydropyrimido[4,5-d]pyrimidine-4,7-dione is sourced from PubChem (CID 2971906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).