7-[4-(azepan-1-ylsulfonyl)phenyl]-1-benzyl-3-methyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione

C26H27N5O4S2 — CID 3627624

IUPAC7-[4-(azepan-1-ylsulfonyl)phenyl]-1-benzyl-3-methyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(=S)nc(-c3ccc(S(=O)(=O)N4CCCCCC4)cc3)[nH]c2n(Cc2ccccc2)c1=O
InChIInChI=1S/C26H27N5O4S2/c1-29-25(32)21-23(31(26(29)33)17-18-9-5-4-6-10-18)27-22(28-24(21)36)19-11-13-20(14-12-19)37(34,35)30-15-7-2-3-8-16-30/h4-6,9-14H,2-3,7-8,15-17H2,1H3,(H,27,28,36)
InChIKeyMJOYMBFODXHISQ-UHFFFAOYSA-N
MW537.67 g/mol
LogP3.43
Rot. Bonds5

About 7-[4-(azepan-1-ylsulfonyl)phenyl]-1-benzyl-3-methyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione

7-[4-(azepan-1-ylsulfonyl)phenyl]-1-benzyl-3-methyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 3627624) has the molecular formula C26H27N5O4S2 and a molecular weight of 537.67 g/mol. Its IUPAC name is 7-[4-(azepan-1-ylsulfonyl)phenyl]-1-benzyl-3-methyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name7-[4-(azepan-1-ylsulfonyl)phenyl]-1-benzyl-3-methyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID3627624
Molecular FormulaC26H27N5O4S2
Molecular Weight537.67 g/mol
Exact Mass537.15
IUPAC Name7-[4-(azepan-1-ylsulfonyl)phenyl]-1-benzyl-3-methyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(=S)nc(-c3ccc(S(=O)(=O)N4CCCCCC4)cc3)[nH]c2n(Cc2ccccc2)c1=O
InChIInChI=1S/C26H27N5O4S2/c1-29-25(32)21-23(31(26(29)33)17-18-9-5-4-6-10-18)27-22(28-24(21)36)19-11-13-20(14-12-19)37(34,35)30-15-7-2-3-8-16-30/h4-6,9-14H,2-3,7-8,15-17H2,1H3,(H,27,28,36)
InChIKeyMJOYMBFODXHISQ-UHFFFAOYSA-N
XLogP3.43
TPSA110.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.67
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]-3-methyl-1-propyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 68894632
1-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]sulfonylazepane
CID 1167101
2-(4-piperidin-1-ylsulfonylphenyl)-1H-benzimidazole
CID 101077984
6-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]-7-chloro-1,3-dimethyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 68895171
6-[4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]sulfonylphenyl]-3-methyl-1-propyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 68896833
2-[[4-benzyl-5-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1154701
5-(azepan-1-ylsulfonyl)-1-benzylpyridin-2-one
CID 53170573
6-amino-1-benzyl-5-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]-3-methylpyrimidine-2,4-dione
CID 2570548
4-methyl-2-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-benzimidazole
CID 103597254
6-(azepan-1-ylsulfonyl)-3-benzyl-1,3-benzothiazol-2-one
CID 100740114
6-(azepan-1-ylsulfonyl)-2-benzyl-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 53158007
N-(1-benzylpiperidin-4-yl)-N-methyl-4-(3-methyl-2,4-dioxo-1-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)benzenesulfonamide
CID 68896947

Frequently Asked Questions

What is the IUPAC name of 7-[4-(azepan-1-ylsulfonyl)phenyl]-1-benzyl-3-methyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 7-[4-(azepan-1-ylsulfonyl)phenyl]-1-benzyl-3-methyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione (CID 3627624) is 7-[4-(azepan-1-ylsulfonyl)phenyl]-1-benzyl-3-methyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 7-[4-(azepan-1-ylsulfonyl)phenyl]-1-benzyl-3-methyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 7-[4-(azepan-1-ylsulfonyl)phenyl]-1-benzyl-3-methyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione is Cn1c(=O)c2c(=S)nc(-c3ccc(S(=O)(=O)N4CCCCCC4)cc3)[nH]c2n(Cc2ccccc2)c1=O.
What is the InChIKey of 7-[4-(azepan-1-ylsulfonyl)phenyl]-1-benzyl-3-methyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is MJOYMBFODXHISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O4S2/c1-29-25(32)21-23(31(26(29)33)17-18-9-5-4-6-10-18)27-22(28-24(21)36)19-11-13-20(14-12-19)37(34,35)30-15-7-2-3-8-16-30/h4-6,9-14H,2-3,7-8,15-17H2,1H3,(H,27,28,36).
What are the key properties of 7-[4-(azepan-1-ylsulfonyl)phenyl]-1-benzyl-3-methyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione?
7-[4-(azepan-1-ylsulfonyl)phenyl]-1-benzyl-3-methyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 537.67 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(azepan-1-ylsulfonyl)phenyl]-1-benzyl-3-methyl-5-sulfanylidene-8H-pyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 3627624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).