1-[5-[[5-chloro-4-(1,4-diazepan-1-yl)-6-oxopyridazin-1-yl]methyl]-2-methylphenyl]-3-(4-phenylphenyl)urea

C30H31ClN6O2 — CID 44536922

IUPAC1-[5-[[5-chloro-4-(1,4-diazepan-1-yl)-6-oxopyridazin-1-yl]methyl]-2-methylphenyl]-3-(4-phenylphenyl)urea
SMILESCc1ccc(Cn2ncc(N3CCCNCC3)c(Cl)c2=O)cc1NC(=O)Nc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C30H31ClN6O2/c1-21-8-9-22(20-37-29(38)28(31)27(19-33-37)36-16-5-14-32-15-17-36)18-26(21)35-30(39)34-25-12-10-24(11-13-25)23-6-3-2-4-7-23/h2-4,6-13,18-19,32H,5,14-17,20H2,1H3,(H2,34,35,39)
InChIKeyALXPAFFHLSMPLQ-UHFFFAOYSA-N
MW543.07 g/mol
LogP5.36
Rot. Bonds6

About 1-[5-[[5-chloro-4-(1,4-diazepan-1-yl)-6-oxopyridazin-1-yl]methyl]-2-methylphenyl]-3-(4-phenylphenyl)urea

1-[5-[[5-chloro-4-(1,4-diazepan-1-yl)-6-oxopyridazin-1-yl]methyl]-2-methylphenyl]-3-(4-phenylphenyl)urea (PubChem CID 44536922) has the molecular formula C30H31ClN6O2 and a molecular weight of 543.07 g/mol. Its IUPAC name is 1-[5-[[5-chloro-4-(1,4-diazepan-1-yl)-6-oxopyridazin-1-yl]methyl]-2-methylphenyl]-3-(4-phenylphenyl)urea.

Molecular Properties

Compound Name1-[5-[[5-chloro-4-(1,4-diazepan-1-yl)-6-oxopyridazin-1-yl]methyl]-2-methylphenyl]-3-(4-phenylphenyl)urea
PubChem CID44536922
Molecular FormulaC30H31ClN6O2
Molecular Weight543.07 g/mol
Exact Mass542.22
IUPAC Name1-[5-[[5-chloro-4-(1,4-diazepan-1-yl)-6-oxopyridazin-1-yl]methyl]-2-methylphenyl]-3-(4-phenylphenyl)urea
SMILESCc1ccc(Cn2ncc(N3CCCNCC3)c(Cl)c2=O)cc1NC(=O)Nc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C30H31ClN6O2/c1-21-8-9-22(20-37-29(38)28(31)27(19-33-37)36-16-5-14-32-15-17-36)18-26(21)35-30(39)34-25-12-10-24(11-13-25)23-6-3-2-4-7-23/h2-4,6-13,18-19,32H,5,14-17,20H2,1H3,(H2,34,35,39)
InChIKeyALXPAFFHLSMPLQ-UHFFFAOYSA-N
XLogP5.36
TPSA91.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.07
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[5-chloro-4-(1,4-diazepan-1-yl)-6-oxopyridazin-1-yl]methyl]-2-methylphenyl]-3-(4-phenylphenyl)urea?
The IUPAC name of 1-[5-[[5-chloro-4-(1,4-diazepan-1-yl)-6-oxopyridazin-1-yl]methyl]-2-methylphenyl]-3-(4-phenylphenyl)urea (CID 44536922) is 1-[5-[[5-chloro-4-(1,4-diazepan-1-yl)-6-oxopyridazin-1-yl]methyl]-2-methylphenyl]-3-(4-phenylphenyl)urea.
What is the SMILES notation for 1-[5-[[5-chloro-4-(1,4-diazepan-1-yl)-6-oxopyridazin-1-yl]methyl]-2-methylphenyl]-3-(4-phenylphenyl)urea?
The canonical SMILES for 1-[5-[[5-chloro-4-(1,4-diazepan-1-yl)-6-oxopyridazin-1-yl]methyl]-2-methylphenyl]-3-(4-phenylphenyl)urea is Cc1ccc(Cn2ncc(N3CCCNCC3)c(Cl)c2=O)cc1NC(=O)Nc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1-[5-[[5-chloro-4-(1,4-diazepan-1-yl)-6-oxopyridazin-1-yl]methyl]-2-methylphenyl]-3-(4-phenylphenyl)urea?
The InChIKey is ALXPAFFHLSMPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN6O2/c1-21-8-9-22(20-37-29(38)28(31)27(19-33-37)36-16-5-14-32-15-17-36)18-26(21)35-30(39)34-25-12-10-24(11-13-25)23-6-3-2-4-7-23/h2-4,6-13,18-19,32H,5,14-17,20H2,1H3,(H2,34,35,39).
What are the key properties of 1-[5-[[5-chloro-4-(1,4-diazepan-1-yl)-6-oxopyridazin-1-yl]methyl]-2-methylphenyl]-3-(4-phenylphenyl)urea?
1-[5-[[5-chloro-4-(1,4-diazepan-1-yl)-6-oxopyridazin-1-yl]methyl]-2-methylphenyl]-3-(4-phenylphenyl)urea has a molecular weight of 543.07 g/mol, XLogP of 5.36, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[5-chloro-4-(1,4-diazepan-1-yl)-6-oxopyridazin-1-yl]methyl]-2-methylphenyl]-3-(4-phenylphenyl)urea is sourced from PubChem (CID 44536922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).