6-amino-5-[2-[[4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione

C23H21ClN6O4S — CID 4028491

IUPAC6-amino-5-[2-[[4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCOc1ccccc1-c1nnc(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)n1-c1ccc(Cl)cc1
InChIInChI=1S/C23H21ClN6O4S/c1-28-19(25)18(21(32)29(2)23(28)33)16(31)12-35-22-27-26-20(15-6-4-5-7-17(15)34-3)30(22)14-10-8-13(24)9-11-14/h4-11H,12,25H2,1-3H3
InChIKeyBPMAENGSTHJTEC-UHFFFAOYSA-N
MW512.98 g/mol
LogP2.55
Rot. Bonds7

About 6-amino-5-[2-[[4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione

6-amino-5-[2-[[4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 4028491) has the molecular formula C23H21ClN6O4S and a molecular weight of 512.98 g/mol. Its IUPAC name is 6-amino-5-[2-[[4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-5-[2-[[4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione
PubChem CID4028491
Molecular FormulaC23H21ClN6O4S
Molecular Weight512.98 g/mol
Exact Mass512.10
IUPAC Name6-amino-5-[2-[[4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCOc1ccccc1-c1nnc(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)n1-c1ccc(Cl)cc1
InChIInChI=1S/C23H21ClN6O4S/c1-28-19(25)18(21(32)29(2)23(28)33)16(31)12-35-22-27-26-20(15-6-4-5-7-17(15)34-3)30(22)14-10-8-13(24)9-11-14/h4-11H,12,25H2,1-3H3
InChIKeyBPMAENGSTHJTEC-UHFFFAOYSA-N
XLogP2.55
TPSA127.03 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.98
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 6-amino-5-[2-[[4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione with MolForge

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Related Compounds

6-amino-5-[2-[[4-(3-chloro-4-methoxyphenyl)-5-(5-chloro-2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione
CID 2508350
2-[[4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylpyrrol-2-yl)ethanone
CID 31103012
6-amino-5-[2-[[5-[(4-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione
CID 2473425
2-[[4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 4852759
6-amino-5-[2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1,3-dimethylpyrimidine-2,4-dione
CID 42975829
2-[[4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-methoxypropan-2-yl)acetamide
CID 42976695
2-[[4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 4804005
4-(4-chlorophenyl)-3-(2-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazole
CID 40560058
1-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 2520658
3-[2-(4-chlorophenoxy)ethylsulfanyl]-4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazole
CID 4579115
6-amino-1,3-dimethyl-5-[2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione
CID 2570920
2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-naphthalen-2-ylethanone
CID 2095164

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[2-[[4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 6-amino-5-[2-[[4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione (CID 4028491) is 6-amino-5-[2-[[4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-5-[2-[[4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 6-amino-5-[2-[[4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione is COc1ccccc1-c1nnc(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)n1-c1ccc(Cl)cc1.
What is the InChIKey of 6-amino-5-[2-[[4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is BPMAENGSTHJTEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN6O4S/c1-28-19(25)18(21(32)29(2)23(28)33)16(31)12-35-22-27-26-20(15-6-4-5-7-17(15)34-3)30(22)14-10-8-13(24)9-11-14/h4-11H,12,25H2,1-3H3.
What are the key properties of 6-amino-5-[2-[[4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione?
6-amino-5-[2-[[4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 512.98 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[2-[[4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 4028491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).