1-[6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-3-(pyridin-3-ylmethyl)urea

C25H19Cl2N5O — CID 46830928

IUPAC1-[6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-3-(pyridin-3-ylmethyl)urea
SMILESO=C(NCc1cccnc1)Nc1ncc2c(n1)-c1ccccc1C(c1ccc(Cl)c(Cl)c1)C2
InChIInChI=1S/C25H19Cl2N5O/c26-21-8-7-16(11-22(21)27)20-10-17-14-29-24(31-23(17)19-6-2-1-5-18(19)20)32-25(33)30-13-15-4-3-9-28-12-15/h1-9,11-12,14,20H,10,13H2,(H2,29,30,31,32,33)
InChIKeyZMFAMPAFJJKQMM-UHFFFAOYSA-N
MW476.37 g/mol
LogP5.86
Rot. Bonds4

About 1-[6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-3-(pyridin-3-ylmethyl)urea

1-[6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 46830928) has the molecular formula C25H19Cl2N5O and a molecular weight of 476.37 g/mol. Its IUPAC name is 1-[6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-3-(pyridin-3-ylmethyl)urea
PubChem CID46830928
Molecular FormulaC25H19Cl2N5O
Molecular Weight476.37 g/mol
Exact Mass475.10
IUPAC Name1-[6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-3-(pyridin-3-ylmethyl)urea
SMILESO=C(NCc1cccnc1)Nc1ncc2c(n1)-c1ccccc1C(c1ccc(Cl)c(Cl)c1)C2
InChIInChI=1S/C25H19Cl2N5O/c26-21-8-7-16(11-22(21)27)20-10-17-14-29-24(31-23(17)19-6-2-1-5-18(19)20)32-25(33)30-13-15-4-3-9-28-12-15/h1-9,11-12,14,20H,10,13H2,(H2,29,30,31,32,33)
InChIKeyZMFAMPAFJJKQMM-UHFFFAOYSA-N
XLogP5.86
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.37
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-(3,4-dichlorophenyl)-2-methyl-5,6-dihydrobenzo[h]quinazoline
CID 3344455
N-[4-[2-(cyclohexylamino)ethyl]phenyl]-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine
CID 118350173
1-[(3-fluorophenyl)methyl]-3-[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]urea
CID 59489988
2-[4-[[6-(2,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethanol
CID 59490179
1-(3-chloro-2-fluorophenyl)-3-(pyridin-3-ylmethyl)urea
CID 47032706
azane;1-phenyl-3-(pyridin-3-ylmethyl)urea
CID 175504411
6-(2-chlorophenyl)-N-cyclohexyl-5,6-dihydrobenzo[h]quinazolin-2-amine
CID 59490227
1-(2-aminophenyl)-3-(pyridin-3-ylmethyl)urea
CID 67416886
N-[6-(4-chlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-N',N',2,2-tetramethylpropane-1,3-diamine
CID 59489858
2-[4-[[6-(3,4-dihydroxyphenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]propane-2-sulfonic acid
CID 141272404
1-(4-chloro-2-fluorophenyl)-3-(pyridin-3-ylmethyl)urea
CID 47125736
(15S)-N-(pyridin-3-ylmethyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
CID 802639

Frequently Asked Questions

What is the IUPAC name of 1-[6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-3-(pyridin-3-ylmethyl)urea (CID 46830928) is 1-[6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-3-(pyridin-3-ylmethyl)urea is O=C(NCc1cccnc1)Nc1ncc2c(n1)-c1ccccc1C(c1ccc(Cl)c(Cl)c1)C2.
What is the InChIKey of 1-[6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is ZMFAMPAFJJKQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl2N5O/c26-21-8-7-16(11-22(21)27)20-10-17-14-29-24(31-23(17)19-6-2-1-5-18(19)20)32-25(33)30-13-15-4-3-9-28-12-15/h1-9,11-12,14,20H,10,13H2,(H2,29,30,31,32,33).
What are the key properties of 1-[6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-3-(pyridin-3-ylmethyl)urea?
1-[6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 476.37 g/mol, XLogP of 5.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 46830928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).