1-[(3-methyl-4-oxophthalazin-1-yl)methyl]-3-(3,4,5-trimethoxyphenyl)urea

C20H22N4O5 — CID 71779482

IUPAC1-[(3-methyl-4-oxophthalazin-1-yl)methyl]-3-(3,4,5-trimethoxyphenyl)urea
SMILESCOc1cc(NC(=O)NCc2nn(C)c(=O)c3ccccc23)cc(OC)c1OC
InChIInChI=1S/C20H22N4O5/c1-24-19(25)14-8-6-5-7-13(14)15(23-24)11-21-20(26)22-12-9-16(27-2)18(29-4)17(10-12)28-3/h5-10H,11H2,1-4H3,(H2,21,22,26)
InChIKeyRUSBVHOJPPAZJI-UHFFFAOYSA-N
MW398.42 g/mol
LogP2.28
Rot. Bonds6

About 1-[(3-methyl-4-oxophthalazin-1-yl)methyl]-3-(3,4,5-trimethoxyphenyl)urea

1-[(3-methyl-4-oxophthalazin-1-yl)methyl]-3-(3,4,5-trimethoxyphenyl)urea (PubChem CID 71779482) has the molecular formula C20H22N4O5 and a molecular weight of 398.42 g/mol. Its IUPAC name is 1-[(3-methyl-4-oxophthalazin-1-yl)methyl]-3-(3,4,5-trimethoxyphenyl)urea.

Molecular Properties

Compound Name1-[(3-methyl-4-oxophthalazin-1-yl)methyl]-3-(3,4,5-trimethoxyphenyl)urea
PubChem CID71779482
Molecular FormulaC20H22N4O5
Molecular Weight398.42 g/mol
Exact Mass398.16
IUPAC Name1-[(3-methyl-4-oxophthalazin-1-yl)methyl]-3-(3,4,5-trimethoxyphenyl)urea
SMILESCOc1cc(NC(=O)NCc2nn(C)c(=O)c3ccccc23)cc(OC)c1OC
InChIInChI=1S/C20H22N4O5/c1-24-19(25)14-8-6-5-7-13(14)15(23-24)11-21-20(26)22-12-9-16(27-2)18(29-4)17(10-12)28-3/h5-10H,11H2,1-4H3,(H2,21,22,26)
InChIKeyRUSBVHOJPPAZJI-UHFFFAOYSA-N
XLogP2.28
TPSA103.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 121049064
1-(4-fluorophenyl)-3-[(3-methyl-4-oxophthalazin-1-yl)methyl]urea
CID 90490062
2,3-dimethoxy-N-[(3-methyl-4-oxophthalazin-1-yl)methyl]benzamide
CID 90489934
1-(5-methyl-4,5-dihydro-1,2-oxazol-3-yl)-3-[(3-methyl-4-oxophthalazin-1-yl)methyl]urea
CID 167961587
3-(2-methoxyphenyl)-N-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1H-pyrazole-5-carboxamide
CID 90490047
N-(3,5-difluoro-4-methoxyphenyl)-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
CID 71890002
1-[(3-methyl-4-oxophthalazin-1-yl)methyl]-3-(2-phenoxyethyl)urea
CID 90489843
tert-butyl N-[(3-methyl-4-oxophthalazin-1-yl)methyl]carbamate
CID 71779480
N-[(3-methyl-4-oxophthalazin-1-yl)methyl]-2-(2-methylphenoxy)acetamide
CID 90489979
1-[(4-bromophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 108866786
1-[[2-(imidazol-1-ylmethyl)phenyl]methyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 55472347
3,5-dimethyl-N-[(3-methyl-4-oxophthalazin-1-yl)methyl]benzamide
CID 90489923

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methyl-4-oxophthalazin-1-yl)methyl]-3-(3,4,5-trimethoxyphenyl)urea?
The IUPAC name of 1-[(3-methyl-4-oxophthalazin-1-yl)methyl]-3-(3,4,5-trimethoxyphenyl)urea (CID 71779482) is 1-[(3-methyl-4-oxophthalazin-1-yl)methyl]-3-(3,4,5-trimethoxyphenyl)urea.
What is the SMILES notation for 1-[(3-methyl-4-oxophthalazin-1-yl)methyl]-3-(3,4,5-trimethoxyphenyl)urea?
The canonical SMILES for 1-[(3-methyl-4-oxophthalazin-1-yl)methyl]-3-(3,4,5-trimethoxyphenyl)urea is COc1cc(NC(=O)NCc2nn(C)c(=O)c3ccccc23)cc(OC)c1OC.
What is the InChIKey of 1-[(3-methyl-4-oxophthalazin-1-yl)methyl]-3-(3,4,5-trimethoxyphenyl)urea?
The InChIKey is RUSBVHOJPPAZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O5/c1-24-19(25)14-8-6-5-7-13(14)15(23-24)11-21-20(26)22-12-9-16(27-2)18(29-4)17(10-12)28-3/h5-10H,11H2,1-4H3,(H2,21,22,26).
What are the key properties of 1-[(3-methyl-4-oxophthalazin-1-yl)methyl]-3-(3,4,5-trimethoxyphenyl)urea?
1-[(3-methyl-4-oxophthalazin-1-yl)methyl]-3-(3,4,5-trimethoxyphenyl)urea has a molecular weight of 398.42 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methyl-4-oxophthalazin-1-yl)methyl]-3-(3,4,5-trimethoxyphenyl)urea is sourced from PubChem (CID 71779482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).