1-(4-bromo-2,6-dimethylphenyl)-3-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]urea

C25H31BrN6O — CID 68885386

IUPAC1-(4-bromo-2,6-dimethylphenyl)-3-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]urea
SMILESCc1cc(Br)cc(C)c1NC(=O)NC1CCC(Nc2nc(N(C)C)c3ccccc3n2)CC1
InChIInChI=1S/C25H31BrN6O/c1-15-13-17(26)14-16(2)22(15)30-25(33)28-19-11-9-18(10-12-19)27-24-29-21-8-6-5-7-20(21)23(31-24)32(3)4/h5-8,13-14,18-19H,9-12H2,1-4H3,(H,27,29,31)(H2,28,30,33)
InChIKeyDUHAOPWSEOGBIW-UHFFFAOYSA-N
MW511.47 g/mol
LogP5.62
Rot. Bonds5

About 1-(4-bromo-2,6-dimethylphenyl)-3-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]urea

1-(4-bromo-2,6-dimethylphenyl)-3-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]urea (PubChem CID 68885386) has the molecular formula C25H31BrN6O and a molecular weight of 511.47 g/mol. Its IUPAC name is 1-(4-bromo-2,6-dimethylphenyl)-3-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]urea.

Molecular Properties

Compound Name1-(4-bromo-2,6-dimethylphenyl)-3-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]urea
PubChem CID68885386
Molecular FormulaC25H31BrN6O
Molecular Weight511.47 g/mol
Exact Mass510.17
IUPAC Name1-(4-bromo-2,6-dimethylphenyl)-3-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]urea
SMILESCc1cc(Br)cc(C)c1NC(=O)NC1CCC(Nc2nc(N(C)C)c3ccccc3n2)CC1
InChIInChI=1S/C25H31BrN6O/c1-15-13-17(26)14-16(2)22(15)30-25(33)28-19-11-9-18(10-12-19)27-24-29-21-8-6-5-7-20(21)23(31-24)32(3)4/h5-8,13-14,18-19H,9-12H2,1-4H3,(H,27,29,31)(H2,28,30,33)
InChIKeyDUHAOPWSEOGBIW-UHFFFAOYSA-N
XLogP5.62
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.47
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,6-dimethylphenyl)-3-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]urea?
The IUPAC name of 1-(4-bromo-2,6-dimethylphenyl)-3-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]urea (CID 68885386) is 1-(4-bromo-2,6-dimethylphenyl)-3-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]urea.
What is the SMILES notation for 1-(4-bromo-2,6-dimethylphenyl)-3-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]urea?
The canonical SMILES for 1-(4-bromo-2,6-dimethylphenyl)-3-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]urea is Cc1cc(Br)cc(C)c1NC(=O)NC1CCC(Nc2nc(N(C)C)c3ccccc3n2)CC1.
What is the InChIKey of 1-(4-bromo-2,6-dimethylphenyl)-3-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]urea?
The InChIKey is DUHAOPWSEOGBIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BrN6O/c1-15-13-17(26)14-16(2)22(15)30-25(33)28-19-11-9-18(10-12-19)27-24-29-21-8-6-5-7-20(21)23(31-24)32(3)4/h5-8,13-14,18-19H,9-12H2,1-4H3,(H,27,29,31)(H2,28,30,33).
What are the key properties of 1-(4-bromo-2,6-dimethylphenyl)-3-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]urea?
1-(4-bromo-2,6-dimethylphenyl)-3-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]urea has a molecular weight of 511.47 g/mol, XLogP of 5.62, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,6-dimethylphenyl)-3-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]urea is sourced from PubChem (CID 68885386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).