1-[1-[(2,4-dichlorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-pyridin-3-ylurea

C21H15Cl2N5O2 — CID 69152074

IUPAC1-[1-[(2,4-dichlorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-pyridin-3-ylurea
SMILESO=C(Nc1cccnc1)Nc1ccc2c(Cc3ccc(Cl)cc3Cl)n[nH]c(=O)c2c1
InChIInChI=1S/C21H15Cl2N5O2/c22-13-4-3-12(18(23)9-13)8-19-16-6-5-14(10-17(16)20(29)28-27-19)25-21(30)26-15-2-1-7-24-11-15/h1-7,9-11H,8H2,(H,28,29)(H2,25,26,30)
InChIKeyQRALWZHEBPYFSF-UHFFFAOYSA-N
MW440.29 g/mol
LogP4.86
Rot. Bonds4

About 1-[1-[(2,4-dichlorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-pyridin-3-ylurea

1-[1-[(2,4-dichlorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-pyridin-3-ylurea (PubChem CID 69152074) has the molecular formula C21H15Cl2N5O2 and a molecular weight of 440.29 g/mol. Its IUPAC name is 1-[1-[(2,4-dichlorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-pyridin-3-ylurea.

Molecular Properties

Compound Name1-[1-[(2,4-dichlorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-pyridin-3-ylurea
PubChem CID69152074
Molecular FormulaC21H15Cl2N5O2
Molecular Weight440.29 g/mol
Exact Mass439.06
IUPAC Name1-[1-[(2,4-dichlorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-pyridin-3-ylurea
SMILESO=C(Nc1cccnc1)Nc1ccc2c(Cc3ccc(Cl)cc3Cl)n[nH]c(=O)c2c1
InChIInChI=1S/C21H15Cl2N5O2/c22-13-4-3-12(18(23)9-13)8-19-16-6-5-14(10-17(16)20(29)28-27-19)25-21(30)26-15-2-1-7-24-11-15/h1-7,9-11H,8H2,(H,28,29)(H2,25,26,30)
InChIKeyQRALWZHEBPYFSF-UHFFFAOYSA-N
XLogP4.86
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.29
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2,4-dichlorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-pyridin-3-ylurea?
The IUPAC name of 1-[1-[(2,4-dichlorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-pyridin-3-ylurea (CID 69152074) is 1-[1-[(2,4-dichlorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-pyridin-3-ylurea.
What is the SMILES notation for 1-[1-[(2,4-dichlorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-pyridin-3-ylurea?
The canonical SMILES for 1-[1-[(2,4-dichlorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-pyridin-3-ylurea is O=C(Nc1cccnc1)Nc1ccc2c(Cc3ccc(Cl)cc3Cl)n[nH]c(=O)c2c1.
What is the InChIKey of 1-[1-[(2,4-dichlorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-pyridin-3-ylurea?
The InChIKey is QRALWZHEBPYFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2N5O2/c22-13-4-3-12(18(23)9-13)8-19-16-6-5-14(10-17(16)20(29)28-27-19)25-21(30)26-15-2-1-7-24-11-15/h1-7,9-11H,8H2,(H,28,29)(H2,25,26,30).
What are the key properties of 1-[1-[(2,4-dichlorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-pyridin-3-ylurea?
1-[1-[(2,4-dichlorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-pyridin-3-ylurea has a molecular weight of 440.29 g/mol, XLogP of 4.86, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2,4-dichlorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-pyridin-3-ylurea is sourced from PubChem (CID 69152074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).