N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-N-(2-methylpropyl)acetamide

C22H30N8O3S — CID 2464794

IUPACN-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-N-(2-methylpropyl)acetamide
SMILESCc1ccc(-n2nnnc2SCC(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C22H30N8O3S/c1-13(2)10-28(18-19(23)29(11-14(3)4)21(33)24-20(18)32)17(31)12-34-22-25-26-27-30(22)16-8-6-15(5)7-9-16/h6-9,13-14H,10-12,23H2,1-5H3,(H,24,32,33)
InChIKeyUJNPYYAMABXQGT-UHFFFAOYSA-N
MW486.60 g/mol
LogP1.84
Rot. Bonds9

About N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-N-(2-methylpropyl)acetamide

N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-N-(2-methylpropyl)acetamide (PubChem CID 2464794) has the molecular formula C22H30N8O3S and a molecular weight of 486.60 g/mol. Its IUPAC name is N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-N-(2-methylpropyl)acetamide.

Molecular Properties

Compound NameN-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-N-(2-methylpropyl)acetamide
PubChem CID2464794
Molecular FormulaC22H30N8O3S
Molecular Weight486.60 g/mol
Exact Mass486.22
IUPAC NameN-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-N-(2-methylpropyl)acetamide
SMILESCc1ccc(-n2nnnc2SCC(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C22H30N8O3S/c1-13(2)10-28(18-19(23)29(11-14(3)4)21(33)24-20(18)32)17(31)12-34-22-25-26-27-30(22)16-8-6-15(5)7-9-16/h6-9,13-14H,10-12,23H2,1-5H3,(H,24,32,33)
InChIKeyUJNPYYAMABXQGT-UHFFFAOYSA-N
XLogP1.84
TPSA144.79 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.60
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[1-(3,4-Dimethyl-phenyl)-1H-tetrazol-5-ylsulfanyl]-N-phenethyl-acetamide
CID 562730
N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2087821
6-Amino-1,3-dimethyl-5-[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]pyrimidine-2,4-dione
CID 2390756
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(1-methyltetrazol-5-yl)sulfanyl-N-propylacetamide
CID 2455593
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2463229
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-ethylacetamide
CID 2550708
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 2565576
4-[2-[1-(4-Methylphenyl)tetrazol-5-yl]sulfanylacetyl]-1,3-dihydroquinoxalin-2-one
CID 2615621
6-Amino-3-methyl-5-[2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]-1-(2-methylpropyl)pyrimidine-2,4-dione
CID 2615767
2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 4422829
2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 4900136
1-[2-[1-(3,4-Dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]imidazolidin-2-one
CID 7534722

Frequently Asked Questions

What is the IUPAC name of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-N-(2-methylpropyl)acetamide?
The IUPAC name of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-N-(2-methylpropyl)acetamide (CID 2464794) is N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-N-(2-methylpropyl)acetamide.
What is the SMILES notation for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-N-(2-methylpropyl)acetamide?
The canonical SMILES for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-N-(2-methylpropyl)acetamide is Cc1ccc(-n2nnnc2SCC(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)cc1.
What is the InChIKey of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-N-(2-methylpropyl)acetamide?
The InChIKey is UJNPYYAMABXQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N8O3S/c1-13(2)10-28(18-19(23)29(11-14(3)4)21(33)24-20(18)32)17(31)12-34-22-25-26-27-30(22)16-8-6-15(5)7-9-16/h6-9,13-14H,10-12,23H2,1-5H3,(H,24,32,33).
What are the key properties of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-N-(2-methylpropyl)acetamide?
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-N-(2-methylpropyl)acetamide has a molecular weight of 486.60 g/mol, XLogP of 1.84, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-N-(2-methylpropyl)acetamide is sourced from PubChem (CID 2464794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).