1-ethyl-3-[9-methyl-6-(2-methylphenyl)-8-(2H-tetrazol-5-yl)purin-2-yl]urea

C17H18N10O — CID 143769420

IUPAC1-ethyl-3-[9-methyl-6-(2-methylphenyl)-8-(2H-tetrazol-5-yl)purin-2-yl]urea
SMILESCCNC(=O)Nc1nc(-c2ccccc2C)c2nc(-c3nn[nH]n3)n(C)c2n1
InChIInChI=1S/C17H18N10O/c1-4-18-17(28)22-16-20-11(10-8-6-5-7-9(10)2)12-14(21-16)27(3)15(19-12)13-23-25-26-24-13/h5-8H,4H2,1-3H3,(H,23,24,25,26)(H2,18,20,21,22,28)
InChIKeyXNIUEHXWNVXXLY-UHFFFAOYSA-N
MW378.40 g/mol
LogP1.66
Rot. Bonds4

About 1-ethyl-3-[9-methyl-6-(2-methylphenyl)-8-(2H-tetrazol-5-yl)purin-2-yl]urea

1-ethyl-3-[9-methyl-6-(2-methylphenyl)-8-(2H-tetrazol-5-yl)purin-2-yl]urea (PubChem CID 143769420) has the molecular formula C17H18N10O and a molecular weight of 378.40 g/mol. Its IUPAC name is 1-ethyl-3-[9-methyl-6-(2-methylphenyl)-8-(2H-tetrazol-5-yl)purin-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[9-methyl-6-(2-methylphenyl)-8-(2H-tetrazol-5-yl)purin-2-yl]urea
PubChem CID143769420
Molecular FormulaC17H18N10O
Molecular Weight378.40 g/mol
Exact Mass378.17
IUPAC Name1-ethyl-3-[9-methyl-6-(2-methylphenyl)-8-(2H-tetrazol-5-yl)purin-2-yl]urea
SMILESCCNC(=O)Nc1nc(-c2ccccc2C)c2nc(-c3nn[nH]n3)n(C)c2n1
InChIInChI=1S/C17H18N10O/c1-4-18-17(28)22-16-20-11(10-8-6-5-7-9(10)2)12-14(21-16)27(3)15(19-12)13-23-25-26-24-13/h5-8H,4H2,1-3H3,(H,23,24,25,26)(H2,18,20,21,22,28)
InChIKeyXNIUEHXWNVXXLY-UHFFFAOYSA-N
XLogP1.66
TPSA139.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.40
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[9-methyl-6-(2-methylphenyl)-8-(2H-tetrazol-5-yl)purin-2-yl]urea?
The IUPAC name of 1-ethyl-3-[9-methyl-6-(2-methylphenyl)-8-(2H-tetrazol-5-yl)purin-2-yl]urea (CID 143769420) is 1-ethyl-3-[9-methyl-6-(2-methylphenyl)-8-(2H-tetrazol-5-yl)purin-2-yl]urea.
What is the SMILES notation for 1-ethyl-3-[9-methyl-6-(2-methylphenyl)-8-(2H-tetrazol-5-yl)purin-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[9-methyl-6-(2-methylphenyl)-8-(2H-tetrazol-5-yl)purin-2-yl]urea is CCNC(=O)Nc1nc(-c2ccccc2C)c2nc(-c3nn[nH]n3)n(C)c2n1.
What is the InChIKey of 1-ethyl-3-[9-methyl-6-(2-methylphenyl)-8-(2H-tetrazol-5-yl)purin-2-yl]urea?
The InChIKey is XNIUEHXWNVXXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N10O/c1-4-18-17(28)22-16-20-11(10-8-6-5-7-9(10)2)12-14(21-16)27(3)15(19-12)13-23-25-26-24-13/h5-8H,4H2,1-3H3,(H,23,24,25,26)(H2,18,20,21,22,28).
What are the key properties of 1-ethyl-3-[9-methyl-6-(2-methylphenyl)-8-(2H-tetrazol-5-yl)purin-2-yl]urea?
1-ethyl-3-[9-methyl-6-(2-methylphenyl)-8-(2H-tetrazol-5-yl)purin-2-yl]urea has a molecular weight of 378.40 g/mol, XLogP of 1.66, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[9-methyl-6-(2-methylphenyl)-8-(2H-tetrazol-5-yl)purin-2-yl]urea is sourced from PubChem (CID 143769420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).