3-[4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-1-(2-hydroxyethyl)-1-phenylurea

C28H34N6O4 — CID 135698280

IUPAC3-[4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-1-(2-hydroxyethyl)-1-phenylurea
SMILESCCOc1ccc(NC(=O)N(CCO)c2ccccc2)cc1-c1nn2c(C(CC)CC)nc(C)c2c(=O)[nH]1
InChIInChI=1S/C28H34N6O4/c1-5-19(6-2)26-29-18(4)24-27(36)31-25(32-34(24)26)22-17-20(13-14-23(22)38-7-3)30-28(37)33(15-16-35)21-11-9-8-10-12-21/h8-14,17,19,35H,5-7,15-16H2,1-4H3,(H,30,37)(H,31,32,36)
InChIKeyVMAKRWVNMRJPLB-UHFFFAOYSA-N
MW518.62 g/mol
LogP4.73
Rot. Bonds10

About 3-[4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-1-(2-hydroxyethyl)-1-phenylurea

3-[4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-1-(2-hydroxyethyl)-1-phenylurea (PubChem CID 135698280) has the molecular formula C28H34N6O4 and a molecular weight of 518.62 g/mol. Its IUPAC name is 3-[4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-1-(2-hydroxyethyl)-1-phenylurea.

Molecular Properties

Compound Name3-[4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-1-(2-hydroxyethyl)-1-phenylurea
PubChem CID135698280
Molecular FormulaC28H34N6O4
Molecular Weight518.62 g/mol
Exact Mass518.26
IUPAC Name3-[4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-1-(2-hydroxyethyl)-1-phenylurea
SMILESCCOc1ccc(NC(=O)N(CCO)c2ccccc2)cc1-c1nn2c(C(CC)CC)nc(C)c2c(=O)[nH]1
InChIInChI=1S/C28H34N6O4/c1-5-19(6-2)26-29-18(4)24-27(36)31-25(32-34(24)26)22-17-20(13-14-23(22)38-7-3)30-28(37)33(15-16-35)21-11-9-8-10-12-21/h8-14,17,19,35H,5-7,15-16H2,1-4H3,(H,30,37)(H,31,32,36)
InChIKeyVMAKRWVNMRJPLB-UHFFFAOYSA-N
XLogP4.73
TPSA124.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.62
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-1-(2-hydroxyethyl)-1-phenylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-1-(2-hydroxyethyl)-1-phenylurea?
The IUPAC name of 3-[4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-1-(2-hydroxyethyl)-1-phenylurea (CID 135698280) is 3-[4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-1-(2-hydroxyethyl)-1-phenylurea.
What is the SMILES notation for 3-[4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-1-(2-hydroxyethyl)-1-phenylurea?
The canonical SMILES for 3-[4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-1-(2-hydroxyethyl)-1-phenylurea is CCOc1ccc(NC(=O)N(CCO)c2ccccc2)cc1-c1nn2c(C(CC)CC)nc(C)c2c(=O)[nH]1.
What is the InChIKey of 3-[4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-1-(2-hydroxyethyl)-1-phenylurea?
The InChIKey is VMAKRWVNMRJPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O4/c1-5-19(6-2)26-29-18(4)24-27(36)31-25(32-34(24)26)22-17-20(13-14-23(22)38-7-3)30-28(37)33(15-16-35)21-11-9-8-10-12-21/h8-14,17,19,35H,5-7,15-16H2,1-4H3,(H,30,37)(H,31,32,36).
What are the key properties of 3-[4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-1-(2-hydroxyethyl)-1-phenylurea?
3-[4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-1-(2-hydroxyethyl)-1-phenylurea has a molecular weight of 518.62 g/mol, XLogP of 4.73, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]-1-(2-hydroxyethyl)-1-phenylurea is sourced from PubChem (CID 135698280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).