6-amino-1,3-dimethyl-5-[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]pyrimidine-2,4-dione

C19H22N6O3S — CID 42973814

IUPAC6-amino-1,3-dimethyl-5-[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]pyrimidine-2,4-dione
SMILESCc1ccccc1-c1nnc(SC(C)C(=O)c2c(N)n(C)c(=O)n(C)c2=O)n1C
InChIInChI=1S/C19H22N6O3S/c1-10-8-6-7-9-12(10)16-21-22-18(24(16)4)29-11(2)14(26)13-15(20)23(3)19(28)25(5)17(13)27/h6-9,11H,20H2,1-5H3
InChIKeyMLNXKLJHQYOXRB-UHFFFAOYSA-N
MW414.49 g/mol
LogP1.13
Rot. Bonds5

About 6-amino-1,3-dimethyl-5-[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]pyrimidine-2,4-dione

6-amino-1,3-dimethyl-5-[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]pyrimidine-2,4-dione (PubChem CID 42973814) has the molecular formula C19H22N6O3S and a molecular weight of 414.49 g/mol. Its IUPAC name is 6-amino-1,3-dimethyl-5-[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-1,3-dimethyl-5-[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]pyrimidine-2,4-dione
PubChem CID42973814
Molecular FormulaC19H22N6O3S
Molecular Weight414.49 g/mol
Exact Mass414.15
IUPAC Name6-amino-1,3-dimethyl-5-[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]pyrimidine-2,4-dione
SMILESCc1ccccc1-c1nnc(SC(C)C(=O)c2c(N)n(C)c(=O)n(C)c2=O)n1C
InChIInChI=1S/C19H22N6O3S/c1-10-8-6-7-9-12(10)16-21-22-18(24(16)4)29-11(2)14(26)13-15(20)23(3)19(28)25(5)17(13)27/h6-9,11H,20H2,1-5H3
InChIKeyMLNXKLJHQYOXRB-UHFFFAOYSA-N
XLogP1.13
TPSA117.80 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

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
(2R)-1-(4-fluorophenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7815390
(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 8881460
6-amino-5-[2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1,3-dimethylpyrimidine-2,4-dione
CID 42979139
6-amino-1,3-dimethyl-5-[2-(1-phenylbenzimidazol-2-yl)sulfanylpropanoyl]pyrimidine-2,4-dione
CID 42973447
6-amino-5-[(2R)-2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1,3-dimethylpyrimidine-2,4-dione
CID 29333904
2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 46674900
6-amino-1,3-dimethyl-5-[(2R)-2-pyrimidin-2-ylsulfanylpropanoyl]pyrimidine-2,4-dione
CID 40803849
6-amino-1,3-dimethyl-5-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]pyrimidine-2,4-dione
CID 42973460
N-[4-[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]acetamide
CID 112782844
6-amino-5-[2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1,3-dimethylpyrimidine-2,4-dione
CID 55562318
6-amino-5-[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1,3-dimethylpyrimidine-2,4-dione
CID 42885228

Frequently Asked Questions

What is the IUPAC name of 6-amino-1,3-dimethyl-5-[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]pyrimidine-2,4-dione?
The IUPAC name of 6-amino-1,3-dimethyl-5-[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]pyrimidine-2,4-dione (CID 42973814) is 6-amino-1,3-dimethyl-5-[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]pyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-1,3-dimethyl-5-[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]pyrimidine-2,4-dione?
The canonical SMILES for 6-amino-1,3-dimethyl-5-[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]pyrimidine-2,4-dione is Cc1ccccc1-c1nnc(SC(C)C(=O)c2c(N)n(C)c(=O)n(C)c2=O)n1C.
What is the InChIKey of 6-amino-1,3-dimethyl-5-[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]pyrimidine-2,4-dione?
The InChIKey is MLNXKLJHQYOXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O3S/c1-10-8-6-7-9-12(10)16-21-22-18(24(16)4)29-11(2)14(26)13-15(20)23(3)19(28)25(5)17(13)27/h6-9,11H,20H2,1-5H3.
What are the key properties of 6-amino-1,3-dimethyl-5-[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]pyrimidine-2,4-dione?
6-amino-1,3-dimethyl-5-[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]pyrimidine-2,4-dione has a molecular weight of 414.49 g/mol, XLogP of 1.13, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1,3-dimethyl-5-[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]pyrimidine-2,4-dione is sourced from PubChem (CID 42973814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).