1-[4-[[4-[(4-methoxyphenyl)methyl]phthalazin-1-yl]amino]phenyl]-3-phenylurea

C29H25N5O2 — CID 127033206

IUPAC1-[4-[[4-[(4-methoxyphenyl)methyl]phthalazin-1-yl]amino]phenyl]-3-phenylurea
SMILESCOc1ccc(Cc2nnc(Nc3ccc(NC(=O)Nc4ccccc4)cc3)c3ccccc23)cc1
InChIInChI=1S/C29H25N5O2/c1-36-24-17-11-20(12-18-24)19-27-25-9-5-6-10-26(25)28(34-33-27)30-22-13-15-23(16-14-22)32-29(35)31-21-7-3-2-4-8-21/h2-18H,19H2,1H3,(H,30,34)(H2,31,32,35)
InChIKeyMHRSQTZHDNLXDI-UHFFFAOYSA-N
MW475.55 g/mol
LogP6.62
Rot. Bonds7

About 1-[4-[[4-[(4-methoxyphenyl)methyl]phthalazin-1-yl]amino]phenyl]-3-phenylurea

1-[4-[[4-[(4-methoxyphenyl)methyl]phthalazin-1-yl]amino]phenyl]-3-phenylurea (PubChem CID 127033206) has the molecular formula C29H25N5O2 and a molecular weight of 475.55 g/mol. Its IUPAC name is 1-[4-[[4-[(4-methoxyphenyl)methyl]phthalazin-1-yl]amino]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-[[4-[(4-methoxyphenyl)methyl]phthalazin-1-yl]amino]phenyl]-3-phenylurea
PubChem CID127033206
Molecular FormulaC29H25N5O2
Molecular Weight475.55 g/mol
Exact Mass475.20
IUPAC Name1-[4-[[4-[(4-methoxyphenyl)methyl]phthalazin-1-yl]amino]phenyl]-3-phenylurea
SMILESCOc1ccc(Cc2nnc(Nc3ccc(NC(=O)Nc4ccccc4)cc3)c3ccccc23)cc1
InChIInChI=1S/C29H25N5O2/c1-36-24-17-11-20(12-18-24)19-27-25-9-5-6-10-26(25)28(34-33-27)30-22-13-15-23(16-14-22)32-29(35)31-21-7-3-2-4-8-21/h2-18H,19H2,1H3,(H,30,34)(H2,31,32,35)
InChIKeyMHRSQTZHDNLXDI-UHFFFAOYSA-N
XLogP6.62
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.55
LogP ≤ 56.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[(4-methoxyphenyl)methyl]phthalazin-1-yl]amino]phenyl]-3-phenylurea?
The IUPAC name of 1-[4-[[4-[(4-methoxyphenyl)methyl]phthalazin-1-yl]amino]phenyl]-3-phenylurea (CID 127033206) is 1-[4-[[4-[(4-methoxyphenyl)methyl]phthalazin-1-yl]amino]phenyl]-3-phenylurea.
What is the SMILES notation for 1-[4-[[4-[(4-methoxyphenyl)methyl]phthalazin-1-yl]amino]phenyl]-3-phenylurea?
The canonical SMILES for 1-[4-[[4-[(4-methoxyphenyl)methyl]phthalazin-1-yl]amino]phenyl]-3-phenylurea is COc1ccc(Cc2nnc(Nc3ccc(NC(=O)Nc4ccccc4)cc3)c3ccccc23)cc1.
What is the InChIKey of 1-[4-[[4-[(4-methoxyphenyl)methyl]phthalazin-1-yl]amino]phenyl]-3-phenylurea?
The InChIKey is MHRSQTZHDNLXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N5O2/c1-36-24-17-11-20(12-18-24)19-27-25-9-5-6-10-26(25)28(34-33-27)30-22-13-15-23(16-14-22)32-29(35)31-21-7-3-2-4-8-21/h2-18H,19H2,1H3,(H,30,34)(H2,31,32,35).
What are the key properties of 1-[4-[[4-[(4-methoxyphenyl)methyl]phthalazin-1-yl]amino]phenyl]-3-phenylurea?
1-[4-[[4-[(4-methoxyphenyl)methyl]phthalazin-1-yl]amino]phenyl]-3-phenylurea has a molecular weight of 475.55 g/mol, XLogP of 6.62, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[(4-methoxyphenyl)methyl]phthalazin-1-yl]amino]phenyl]-3-phenylurea is sourced from PubChem (CID 127033206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).