1-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]-3-(3,4,5-trimethoxyphenyl)urea

C22H22N4O5 — CID 121049064

IUPAC1-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]-3-(3,4,5-trimethoxyphenyl)urea
SMILESC#CCn1nc(CNC(=O)Nc2cc(OC)c(OC)c(OC)c2)c2ccccc2c1=O
InChIInChI=1S/C22H22N4O5/c1-5-10-26-21(27)16-9-7-6-8-15(16)17(25-26)13-23-22(28)24-14-11-18(29-2)20(31-4)19(12-14)30-3/h1,6-9,11-12H,10,13H2,2-4H3,(H2,23,24,28)
InChIKeyMTUUVORRDUEZDE-UHFFFAOYSA-N
MW422.44 g/mol
LogP2.38
Rot. Bonds7

About 1-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]-3-(3,4,5-trimethoxyphenyl)urea

1-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]-3-(3,4,5-trimethoxyphenyl)urea (PubChem CID 121049064) has the molecular formula C22H22N4O5 and a molecular weight of 422.44 g/mol. Its IUPAC name is 1-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]-3-(3,4,5-trimethoxyphenyl)urea.

Molecular Properties

Compound Name1-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]-3-(3,4,5-trimethoxyphenyl)urea
PubChem CID121049064
Molecular FormulaC22H22N4O5
Molecular Weight422.44 g/mol
Exact Mass422.16
IUPAC Name1-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]-3-(3,4,5-trimethoxyphenyl)urea
SMILESC#CCn1nc(CNC(=O)Nc2cc(OC)c(OC)c(OC)c2)c2ccccc2c1=O
InChIInChI=1S/C22H22N4O5/c1-5-10-26-21(27)16-9-7-6-8-15(16)17(25-26)13-23-22(28)24-14-11-18(29-2)20(31-4)19(12-14)30-3/h1,6-9,11-12H,10,13H2,2-4H3,(H2,23,24,28)
InChIKeyMTUUVORRDUEZDE-UHFFFAOYSA-N
XLogP2.38
TPSA103.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(3-methyl-4-oxophthalazin-1-yl)methyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 71779482
1-(4-ethoxyphenyl)-3-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]urea
CID 121049060
1-(2-chlorophenyl)-3-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]urea
CID 121048770
2-(3,4-dimethoxyphenyl)-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]acetamide
CID 121048942
1-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]-3-thiophen-2-ylurea
CID 121049062
tert-butyl N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]carbamate
CID 121049046
3-methoxy-1-methyl-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]pyrazole-4-carboxamide
CID 121049002
N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]-4-pyrrol-1-ylbenzamide
CID 121048778
N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide
CID 121049017
2-chloro-4-fluoro-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]benzamide
CID 121048991
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]acetamide
CID 121048785
1-(2,3-dimethoxyphenyl)-3-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]urea
CID 121049726

Frequently Asked Questions

What is the IUPAC name of 1-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]-3-(3,4,5-trimethoxyphenyl)urea?
The IUPAC name of 1-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]-3-(3,4,5-trimethoxyphenyl)urea (CID 121049064) is 1-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]-3-(3,4,5-trimethoxyphenyl)urea.
What is the SMILES notation for 1-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]-3-(3,4,5-trimethoxyphenyl)urea?
The canonical SMILES for 1-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]-3-(3,4,5-trimethoxyphenyl)urea is C#CCn1nc(CNC(=O)Nc2cc(OC)c(OC)c(OC)c2)c2ccccc2c1=O.
What is the InChIKey of 1-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]-3-(3,4,5-trimethoxyphenyl)urea?
The InChIKey is MTUUVORRDUEZDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O5/c1-5-10-26-21(27)16-9-7-6-8-15(16)17(25-26)13-23-22(28)24-14-11-18(29-2)20(31-4)19(12-14)30-3/h1,6-9,11-12H,10,13H2,2-4H3,(H2,23,24,28).
What are the key properties of 1-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]-3-(3,4,5-trimethoxyphenyl)urea?
1-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]-3-(3,4,5-trimethoxyphenyl)urea has a molecular weight of 422.44 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]-3-(3,4,5-trimethoxyphenyl)urea is sourced from PubChem (CID 121049064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).