6-amino-1-cyclopropyl-5-[2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]pyrimidine-2,4-dione

C18H19N7O3S — CID 46642399

IUPAC6-amino-1-cyclopropyl-5-[2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]pyrimidine-2,4-dione
SMILESCc1cccc(-n2nnnc2SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)c1C
InChIInChI=1S/C18H19N7O3S/c1-9-4-3-5-12(10(9)2)25-18(21-22-23-25)29-8-13(26)14-15(19)24(11-6-7-11)17(28)20-16(14)27/h3-5,11H,6-8,19H2,1-2H3,(H,20,27,28)
InChIKeyQBXIICNCGDBRMN-UHFFFAOYSA-N
MW413.46 g/mol
LogP1.02
Rot. Bonds6

About 6-amino-1-cyclopropyl-5-[2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]pyrimidine-2,4-dione

6-amino-1-cyclopropyl-5-[2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]pyrimidine-2,4-dione (PubChem CID 46642399) has the molecular formula C18H19N7O3S and a molecular weight of 413.46 g/mol. Its IUPAC name is 6-amino-1-cyclopropyl-5-[2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-1-cyclopropyl-5-[2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]pyrimidine-2,4-dione
PubChem CID46642399
Molecular FormulaC18H19N7O3S
Molecular Weight413.46 g/mol
Exact Mass413.13
IUPAC Name6-amino-1-cyclopropyl-5-[2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]pyrimidine-2,4-dione
SMILESCc1cccc(-n2nnnc2SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)c1C
InChIInChI=1S/C18H19N7O3S/c1-9-4-3-5-12(10(9)2)25-18(21-22-23-25)29-8-13(26)14-15(19)24(11-6-7-11)17(28)20-16(14)27/h3-5,11H,6-8,19H2,1-2H3,(H,20,27,28)
InChIKeyQBXIICNCGDBRMN-UHFFFAOYSA-N
XLogP1.02
TPSA141.55 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 6-amino-1-cyclopropyl-5-[2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]pyrimidine-2,4-dione with MolForge

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Launch Full Analysis

Related Compounds

6-amino-1-cyclopropyl-5-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrimidine-2,4-dione
CID 9467636
6-amino-1-cyclopropyl-5-[2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione
CID 34788383
6-amino-1-cyclopropyl-5-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrimidine-2,4-dione
CID 24600717
6-amino-1-cyclopropyl-5-(2-pyrimidin-2-ylsulfanylacetyl)pyrimidine-2,4-dione
CID 9360297
6-amino-1-cyclopropyl-5-[2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione
CID 27277598
6-amino-1-cyclopropyl-5-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrimidine-2,4-dione
CID 9360291
2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 40987482
1-(4-bromophenyl)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
CID 30967494
6-amino-5-[2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-cyclopropylpyrimidine-2,4-dione
CID 24521406
6-amino-1-cyclopropyl-5-[2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione
CID 24518381
6-amino-1-cyclopropyl-5-(2-quinolin-2-ylsulfanylacetyl)pyrimidine-2,4-dione
CID 9360293
6-amino-1-cyclopropyl-5-[2-(5-phenyltetrazol-2-yl)acetyl]pyrimidine-2,4-dione
CID 38846872

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-cyclopropyl-5-[2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]pyrimidine-2,4-dione?
The IUPAC name of 6-amino-1-cyclopropyl-5-[2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]pyrimidine-2,4-dione (CID 46642399) is 6-amino-1-cyclopropyl-5-[2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]pyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-1-cyclopropyl-5-[2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]pyrimidine-2,4-dione?
The canonical SMILES for 6-amino-1-cyclopropyl-5-[2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]pyrimidine-2,4-dione is Cc1cccc(-n2nnnc2SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)c1C.
What is the InChIKey of 6-amino-1-cyclopropyl-5-[2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]pyrimidine-2,4-dione?
The InChIKey is QBXIICNCGDBRMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N7O3S/c1-9-4-3-5-12(10(9)2)25-18(21-22-23-25)29-8-13(26)14-15(19)24(11-6-7-11)17(28)20-16(14)27/h3-5,11H,6-8,19H2,1-2H3,(H,20,27,28).
What are the key properties of 6-amino-1-cyclopropyl-5-[2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]pyrimidine-2,4-dione?
6-amino-1-cyclopropyl-5-[2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]pyrimidine-2,4-dione has a molecular weight of 413.46 g/mol, XLogP of 1.02, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-cyclopropyl-5-[2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]pyrimidine-2,4-dione is sourced from PubChem (CID 46642399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).