1-[1-[(3-methylphenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-pyridin-3-ylurea

C22H19N5O2 — CID 69152090

IUPAC1-[1-[(3-methylphenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-pyridin-3-ylurea
SMILESCc1cccc(Cc2n[nH]c(=O)c3cc(NC(=O)Nc4cccnc4)ccc23)c1
InChIInChI=1S/C22H19N5O2/c1-14-4-2-5-15(10-14)11-20-18-8-7-16(12-19(18)21(28)27-26-20)24-22(29)25-17-6-3-9-23-13-17/h2-10,12-13H,11H2,1H3,(H,27,28)(H2,24,25,29)
InChIKeySQTRJZBBYDJETJ-UHFFFAOYSA-N
MW385.43 g/mol
LogP3.86
Rot. Bonds4

About 1-[1-[(3-methylphenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-pyridin-3-ylurea

1-[1-[(3-methylphenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-pyridin-3-ylurea (PubChem CID 69152090) has the molecular formula C22H19N5O2 and a molecular weight of 385.43 g/mol. Its IUPAC name is 1-[1-[(3-methylphenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-pyridin-3-ylurea.

Molecular Properties

Compound Name1-[1-[(3-methylphenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-pyridin-3-ylurea
PubChem CID69152090
Molecular FormulaC22H19N5O2
Molecular Weight385.43 g/mol
Exact Mass385.15
IUPAC Name1-[1-[(3-methylphenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-pyridin-3-ylurea
SMILESCc1cccc(Cc2n[nH]c(=O)c3cc(NC(=O)Nc4cccnc4)ccc23)c1
InChIInChI=1S/C22H19N5O2/c1-14-4-2-5-15(10-14)11-20-18-8-7-16(12-19(18)21(28)27-26-20)24-22(29)25-17-6-3-9-23-13-17/h2-10,12-13H,11H2,1H3,(H,27,28)(H2,24,25,29)
InChIKeySQTRJZBBYDJETJ-UHFFFAOYSA-N
XLogP3.86
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-[(2,4-dichlorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-pyridin-3-ylurea
CID 69152074
1-(4-methylphenyl)-3-[4-oxo-1-(quinolin-3-ylmethyl)-3H-phthalazin-6-yl]urea
CID 69152197
N-[1-[(3-fluorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]propanamide
CID 69151061
1-[1-[(4-chloro-3-fluorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 10117293
1-(4-methylphenyl)-3-pyridin-3-ylurea
CID 790714
tert-butyl N-[3-[(6,7-dimethoxy-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]carbamate
CID 157040041
4-oxo-N-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]butanamide
CID 88999580
3-methyl-5-(5-methyl-1,2-oxazol-3-yl)-N-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1,2-oxazole-4-carboxamide
CID 70867849
4-benzyl-6-pyridin-3-yl-2H-phthalazin-1-one
CID 54588295
1-(3-methylphenyl)-3-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]urea
CID 121049708
1-(6-methyl-3-pyridinyl)-3-pyridin-3-ylurea
CID 108865035
N-[3-[[2-(3-methylphenyl)acetyl]amino]phenyl]pyridine-3-carboxamide
CID 108925215

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3-methylphenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-pyridin-3-ylurea?
The IUPAC name of 1-[1-[(3-methylphenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-pyridin-3-ylurea (CID 69152090) is 1-[1-[(3-methylphenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-pyridin-3-ylurea.
What is the SMILES notation for 1-[1-[(3-methylphenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-pyridin-3-ylurea?
The canonical SMILES for 1-[1-[(3-methylphenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-pyridin-3-ylurea is Cc1cccc(Cc2n[nH]c(=O)c3cc(NC(=O)Nc4cccnc4)ccc23)c1.
What is the InChIKey of 1-[1-[(3-methylphenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-pyridin-3-ylurea?
The InChIKey is SQTRJZBBYDJETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O2/c1-14-4-2-5-15(10-14)11-20-18-8-7-16(12-19(18)21(28)27-26-20)24-22(29)25-17-6-3-9-23-13-17/h2-10,12-13H,11H2,1H3,(H,27,28)(H2,24,25,29).
What are the key properties of 1-[1-[(3-methylphenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-pyridin-3-ylurea?
1-[1-[(3-methylphenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-pyridin-3-ylurea has a molecular weight of 385.43 g/mol, XLogP of 3.86, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3-methylphenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-pyridin-3-ylurea is sourced from PubChem (CID 69152090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).