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

C20H24ClN7O3S — CID 2999588

IUPAC6-amino-5-[2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCC(c1nnc(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)n1-c1ccc(Cl)cc1)N(C)C
InChIInChI=1S/C20H24ClN7O3S/c1-11(25(2)3)17-23-24-19(28(17)13-8-6-12(21)7-9-13)32-10-14(29)15-16(22)26(4)20(31)27(5)18(15)30/h6-9,11H,10,22H2,1-5H3
InChIKeyBFRZYEZJNARVEP-UHFFFAOYSA-N
MW477.98 g/mol
LogP1.50
Rot. Bonds7

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

6-amino-5-[2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 2999588) has the molecular formula C20H24ClN7O3S and a molecular weight of 477.98 g/mol. Its IUPAC name is 6-amino-5-[2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-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-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione
PubChem CID2999588
Molecular FormulaC20H24ClN7O3S
Molecular Weight477.98 g/mol
Exact Mass477.13
IUPAC Name6-amino-5-[2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCC(c1nnc(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)n1-c1ccc(Cl)cc1)N(C)C
InChIInChI=1S/C20H24ClN7O3S/c1-11(25(2)3)17-23-24-19(28(17)13-8-6-12(21)7-9-13)32-10-14(29)15-16(22)26(4)20(31)27(5)18(15)30/h6-9,11H,10,22H2,1-5H3
InChIKeyBFRZYEZJNARVEP-UHFFFAOYSA-N
XLogP1.50
TPSA121.04 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.98
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 6-amino-5-[2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-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-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione
CID 2610204
6-Amino-5-[2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione
CID 2637109
ethyl 2-[[4-(4-chlorophenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 3564850
6-Amino-5-[2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione
CID 4813262
6-Amino-5-[2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione
CID 16291611
6-Amino-5-[2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1-methylpyrimidine-2,4-dione
CID 16294697
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)acetamide
CID 2579332
6-[[5-benzylsulfanyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
CID 4276561
6-Amino-1-cyclopropyl-5-[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrimidine-2,4-dione
CID 9360551
2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide
CID 70690526
6-((4-(4-chlorophenyl)-5-((2-(4-methylpiperidin-1-yl)-2-oxoethyl)thio)-4H-1,2,4-triazol-3-yl)methyl)pyrimidine-2,4(1H,3H)-dione
CID 3248905
2-[[4-(4-chlorophenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide
CID 4113914

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-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-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione (CID 2999588) is 6-amino-5-[2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-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-[1-(dimethylamino)ethyl]-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-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione is CC(c1nnc(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)n1-c1ccc(Cl)cc1)N(C)C.
What is the InChIKey of 6-amino-5-[2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is BFRZYEZJNARVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN7O3S/c1-11(25(2)3)17-23-24-19(28(17)13-8-6-12(21)7-9-13)32-10-14(29)15-16(22)26(4)20(31)27(5)18(15)30/h6-9,11H,10,22H2,1-5H3.
What are the key properties of 6-amino-5-[2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione?
6-amino-5-[2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 477.98 g/mol, XLogP of 1.50, 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-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 2999588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).