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

C22H25FN4O2S — CID 73450526

IUPAC7-(4-fluorophenyl)-1,3-dimethyl-5-[(4-methylphenyl)methylsulfanyl]-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCc1ccc(CSC2NC(c3ccc(F)cc3)NC3C2C(=O)N(C)C(=O)N3C)cc1
InChIInChI=1S/C22H25FN4O2S/c1-13-4-6-14(7-5-13)12-30-20-17-19(26(2)22(29)27(3)21(17)28)24-18(25-20)15-8-10-16(23)11-9-15/h4-11,17-20,24-25H,12H2,1-3H3
InChIKeyAXMFZXNLWICAJH-UHFFFAOYSA-N
MW428.53 g/mol
LogP3.05
Rot. Bonds4

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

7-(4-fluorophenyl)-1,3-dimethyl-5-[(4-methylphenyl)methylsulfanyl]-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 73450526) has the molecular formula C22H25FN4O2S and a molecular weight of 428.53 g/mol. Its IUPAC name is 7-(4-fluorophenyl)-1,3-dimethyl-5-[(4-methylphenyl)methylsulfanyl]-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name7-(4-fluorophenyl)-1,3-dimethyl-5-[(4-methylphenyl)methylsulfanyl]-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID73450526
Molecular FormulaC22H25FN4O2S
Molecular Weight428.53 g/mol
Exact Mass428.17
IUPAC Name7-(4-fluorophenyl)-1,3-dimethyl-5-[(4-methylphenyl)methylsulfanyl]-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCc1ccc(CSC2NC(c3ccc(F)cc3)NC3C2C(=O)N(C)C(=O)N3C)cc1
InChIInChI=1S/C22H25FN4O2S/c1-13-4-6-14(7-5-13)12-30-20-17-19(26(2)22(29)27(3)21(17)28)24-18(25-20)15-8-10-16(23)11-9-15/h4-11,17-20,24-25H,12H2,1-3H3
InChIKeyAXMFZXNLWICAJH-UHFFFAOYSA-N
XLogP3.05
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

N-benzyl-2-[(1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidin-5-yl)sulfanyl]acetamide
CID 78482434
(7R,9aR)-N-benzyl-7-[(benzylthio)methyl]-6,9-dioxooctahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxamide
CID 56860407
5-(Dibutylsulfonio)-1-(4-fluorobenzyl)-2,4,6-trioxohexahydropyrimidin-5-ide
CID 3749054
(7R,9aR)-7-(benzylsulfanylmethyl)-2-[(3,4-difluorophenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 126462065
(6S,9aS)-8-(2-benzylsulfanylethyl)-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-6-propan-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58887909
(6S,9aS)-8-(2-benzylsulfanylethyl)-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylpropyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58888943
(6S,9aS)-N-[(4-fluorophenyl)methyl]-2-methyl-8-[(4-methylphenyl)methyl]-6-(2-methylsulfanylethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889924
(6S,9aS)-8-(2-benzylsulfanylethyl)-6-butan-2-yl-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889949
3-benzyl-N-[(4-fluorophenyl)methyl]-1-methyl-2,4,7-trioxo-8H-pyrimido[5,4-b][1,4]thiazine-6-carboxamide
CID 69862778
3-[(3,4-difluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-1-methyl-2,4,7-trioxo-8H-pyrimido[5,4-b][1,4]thiazine-6-carboxamide
CID 69895684
3-[(4-cyanophenyl)methyl]-N-[(4-fluorophenyl)methyl]-1-methyl-2,4,7-trioxo-8H-pyrimido[5,4-b][1,4]thiazine-6-carboxamide
CID 69896053
3-[(4-cyanophenyl)methyl]-N-[(4-fluorophenyl)methyl]-1-methyl-2,4,5,7-tetraoxo-8H-pyrimido[5,4-b][1,4]thiazine-6-carboxamide
CID 69993779

Frequently Asked Questions

What is the IUPAC name of 7-(4-fluorophenyl)-1,3-dimethyl-5-[(4-methylphenyl)methylsulfanyl]-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 7-(4-fluorophenyl)-1,3-dimethyl-5-[(4-methylphenyl)methylsulfanyl]-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione (CID 73450526) is 7-(4-fluorophenyl)-1,3-dimethyl-5-[(4-methylphenyl)methylsulfanyl]-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 7-(4-fluorophenyl)-1,3-dimethyl-5-[(4-methylphenyl)methylsulfanyl]-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 7-(4-fluorophenyl)-1,3-dimethyl-5-[(4-methylphenyl)methylsulfanyl]-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione is Cc1ccc(CSC2NC(c3ccc(F)cc3)NC3C2C(=O)N(C)C(=O)N3C)cc1.
What is the InChIKey of 7-(4-fluorophenyl)-1,3-dimethyl-5-[(4-methylphenyl)methylsulfanyl]-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is AXMFZXNLWICAJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O2S/c1-13-4-6-14(7-5-13)12-30-20-17-19(26(2)22(29)27(3)21(17)28)24-18(25-20)15-8-10-16(23)11-9-15/h4-11,17-20,24-25H,12H2,1-3H3.
What are the key properties of 7-(4-fluorophenyl)-1,3-dimethyl-5-[(4-methylphenyl)methylsulfanyl]-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione?
7-(4-fluorophenyl)-1,3-dimethyl-5-[(4-methylphenyl)methylsulfanyl]-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 428.53 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-fluorophenyl)-1,3-dimethyl-5-[(4-methylphenyl)methylsulfanyl]-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 73450526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).