1-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]-3-propan-2-ylurea

C19H21N5O2 — CID 121049412

IUPAC1-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NCc1nn(Cc2ccccn2)c(=O)c2ccccc12
InChIInChI=1S/C19H21N5O2/c1-13(2)22-19(26)21-11-17-15-8-3-4-9-16(15)18(25)24(23-17)12-14-7-5-6-10-20-14/h3-10,13H,11-12H2,1-2H3,(H2,21,22,26)
InChIKeyDQFINUMBMPXCFU-UHFFFAOYSA-N
MW351.41 g/mol
LogP2.05
Rot. Bonds5

About 1-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]-3-propan-2-ylurea

1-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]-3-propan-2-ylurea (PubChem CID 121049412) has the molecular formula C19H21N5O2 and a molecular weight of 351.41 g/mol. Its IUPAC name is 1-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]-3-propan-2-ylurea
PubChem CID121049412
Molecular FormulaC19H21N5O2
Molecular Weight351.41 g/mol
Exact Mass351.17
IUPAC Name1-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NCc1nn(Cc2ccccn2)c(=O)c2ccccc12
InChIInChI=1S/C19H21N5O2/c1-13(2)22-19(26)21-11-17-15-8-3-4-9-16(15)18(25)24(23-17)12-14-7-5-6-10-20-14/h3-10,13H,11-12H2,1-2H3,(H2,21,22,26)
InChIKeyDQFINUMBMPXCFU-UHFFFAOYSA-N
XLogP2.05
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]-3-propan-2-ylurea with MolForge

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Related Compounds

1-tert-butyl-3-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]urea
CID 121049375
ethyl N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]carbamate
CID 121049296
2-(2-chlorophenyl)-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]acetamide
CID 121049320
1-(4-butoxyphenyl)-3-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]urea
CID 121049418
2-benzylsulfanyl-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]acetamide
CID 121049267
2-benzoyl-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]benzamide
CID 121049142
1-methyl-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]piperidine-3-carboxamide
CID 121049162
5-chloro-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]thiophene-2-carboxamide
CID 121049360
2-methyl-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 121049318
3,4-diethoxy-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]benzamide
CID 121049211
N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]-1-thiophen-2-ylcyclopentane-1-carboxamide
CID 121049351
N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]-1,3-benzothiazole-2-carboxamide
CID 121049327

Frequently Asked Questions

What is the IUPAC name of 1-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]-3-propan-2-ylurea?
The IUPAC name of 1-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]-3-propan-2-ylurea (CID 121049412) is 1-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]-3-propan-2-ylurea is CC(C)NC(=O)NCc1nn(Cc2ccccn2)c(=O)c2ccccc12.
What is the InChIKey of 1-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]-3-propan-2-ylurea?
The InChIKey is DQFINUMBMPXCFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2/c1-13(2)22-19(26)21-11-17-15-8-3-4-9-16(15)18(25)24(23-17)12-14-7-5-6-10-20-14/h3-10,13H,11-12H2,1-2H3,(H2,21,22,26).
What are the key properties of 1-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]-3-propan-2-ylurea?
1-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]-3-propan-2-ylurea has a molecular weight of 351.41 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]-3-propan-2-ylurea is sourced from PubChem (CID 121049412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).