6-amino-5-[2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-(2-methylpropyl)pyrimidine-2,4-dione

C18H22N6O4S — CID 42455691

IUPAC6-amino-5-[2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-(2-methylpropyl)pyrimidine-2,4-dione
SMILESCc1occc1-c1nnc(SCC(=O)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)n1C
InChIInChI=1S/C18H22N6O4S/c1-9(2)7-24-14(19)13(16(26)20-17(24)27)12(25)8-29-18-22-21-15(23(18)4)11-5-6-28-10(11)3/h5-6,9H,7-8,19H2,1-4H3,(H,20,26,27)
InChIKeyKLKLBILFOSPXNR-UHFFFAOYSA-N
MW418.48 g/mol
LogP1.45
Rot. Bonds7

About 6-amino-5-[2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-(2-methylpropyl)pyrimidine-2,4-dione

6-amino-5-[2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-(2-methylpropyl)pyrimidine-2,4-dione (PubChem CID 42455691) has the molecular formula C18H22N6O4S and a molecular weight of 418.48 g/mol. Its IUPAC name is 6-amino-5-[2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-(2-methylpropyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-5-[2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-(2-methylpropyl)pyrimidine-2,4-dione
PubChem CID42455691
Molecular FormulaC18H22N6O4S
Molecular Weight418.48 g/mol
Exact Mass418.14
IUPAC Name6-amino-5-[2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-(2-methylpropyl)pyrimidine-2,4-dione
SMILESCc1occc1-c1nnc(SCC(=O)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)n1C
InChIInChI=1S/C18H22N6O4S/c1-9(2)7-24-14(19)13(16(26)20-17(24)27)12(25)8-29-18-22-21-15(23(18)4)11-5-6-28-10(11)3/h5-6,9H,7-8,19H2,1-4H3,(H,20,26,27)
InChIKeyKLKLBILFOSPXNR-UHFFFAOYSA-N
XLogP1.45
TPSA141.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 6-amino-5-[2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-(2-methylpropyl)pyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-amino-5-[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-(2-methylpropyl)pyrimidine-2,4-dione
CID 24566226
3-[3-[2-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide
CID 24652063
6-amino-5-[2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione
CID 2448978
6-amino-5-[2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-(2-methylpropyl)pyrimidine-2,4-dione
CID 30908873
6-amino-1-(2-methylpropyl)-5-[2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrimidine-2,4-dione
CID 46667648
6-amino-5-[2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-(2-methoxyethyl)pyrimidine-2,4-dione
CID 24565518
6-amino-5-[2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanylacetyl]-1-(2-methylpropyl)pyrimidine-2,4-dione
CID 36634549
2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 78909549
6-amino-5-[2-(2,4-dimethylphenyl)sulfanylacetyl]-1-(2-methylpropyl)pyrimidine-2,4-dione
CID 42150829
2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylpyrrol-2-yl)ethanone
CID 31099668
1-(4-bromophenyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4817532
6-amino-5-(2-imidazo[1,5-a]pyridin-3-ylsulfanylacetyl)-1-(2-methylpropyl)pyrimidine-2,4-dione
CID 36609416

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-(2-methylpropyl)pyrimidine-2,4-dione?
The IUPAC name of 6-amino-5-[2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-(2-methylpropyl)pyrimidine-2,4-dione (CID 42455691) is 6-amino-5-[2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-(2-methylpropyl)pyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-5-[2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-(2-methylpropyl)pyrimidine-2,4-dione?
The canonical SMILES for 6-amino-5-[2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-(2-methylpropyl)pyrimidine-2,4-dione is Cc1occc1-c1nnc(SCC(=O)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)n1C.
What is the InChIKey of 6-amino-5-[2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-(2-methylpropyl)pyrimidine-2,4-dione?
The InChIKey is KLKLBILFOSPXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O4S/c1-9(2)7-24-14(19)13(16(26)20-17(24)27)12(25)8-29-18-22-21-15(23(18)4)11-5-6-28-10(11)3/h5-6,9H,7-8,19H2,1-4H3,(H,20,26,27).
What are the key properties of 6-amino-5-[2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-(2-methylpropyl)pyrimidine-2,4-dione?
6-amino-5-[2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-(2-methylpropyl)pyrimidine-2,4-dione has a molecular weight of 418.48 g/mol, XLogP of 1.45, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-(2-methylpropyl)pyrimidine-2,4-dione is sourced from PubChem (CID 42455691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).