1-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3-(4-methoxy-2-methylphenyl)urea

C25H32N6O2 — CID 68955340

IUPAC1-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3-(4-methoxy-2-methylphenyl)urea
SMILESCOc1ccc(NC(=O)NC2CCC(Nc3nc(N(C)C)c4ccccc4n3)CC2)c(C)c1
InChIInChI=1S/C25H32N6O2/c1-16-15-19(33-4)13-14-21(16)29-25(32)27-18-11-9-17(10-12-18)26-24-28-22-8-6-5-7-20(22)23(30-24)31(2)3/h5-8,13-15,17-18H,9-12H2,1-4H3,(H,26,28,30)(H2,27,29,32)
InChIKeyYMXPLZXRCBCIEJ-UHFFFAOYSA-N
MW448.57 g/mol
LogP4.56
Rot. Bonds6

About 1-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3-(4-methoxy-2-methylphenyl)urea

1-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3-(4-methoxy-2-methylphenyl)urea (PubChem CID 68955340) has the molecular formula C25H32N6O2 and a molecular weight of 448.57 g/mol. Its IUPAC name is 1-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3-(4-methoxy-2-methylphenyl)urea.

Molecular Properties

Compound Name1-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3-(4-methoxy-2-methylphenyl)urea
PubChem CID68955340
Molecular FormulaC25H32N6O2
Molecular Weight448.57 g/mol
Exact Mass448.26
IUPAC Name1-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3-(4-methoxy-2-methylphenyl)urea
SMILESCOc1ccc(NC(=O)NC2CCC(Nc3nc(N(C)C)c4ccccc4n3)CC2)c(C)c1
InChIInChI=1S/C25H32N6O2/c1-16-15-19(33-4)13-14-21(16)29-25(32)27-18-11-9-17(10-12-18)26-24-28-22-8-6-5-7-20(22)23(30-24)31(2)3/h5-8,13-15,17-18H,9-12H2,1-4H3,(H,26,28,30)(H2,27,29,32)
InChIKeyYMXPLZXRCBCIEJ-UHFFFAOYSA-N
XLogP4.56
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3-(4-methoxy-2-methylphenyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3-(4-methoxy-2-methylphenyl)urea?
The IUPAC name of 1-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3-(4-methoxy-2-methylphenyl)urea (CID 68955340) is 1-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3-(4-methoxy-2-methylphenyl)urea.
What is the SMILES notation for 1-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3-(4-methoxy-2-methylphenyl)urea?
The canonical SMILES for 1-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3-(4-methoxy-2-methylphenyl)urea is COc1ccc(NC(=O)NC2CCC(Nc3nc(N(C)C)c4ccccc4n3)CC2)c(C)c1.
What is the InChIKey of 1-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3-(4-methoxy-2-methylphenyl)urea?
The InChIKey is YMXPLZXRCBCIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O2/c1-16-15-19(33-4)13-14-21(16)29-25(32)27-18-11-9-17(10-12-18)26-24-28-22-8-6-5-7-20(22)23(30-24)31(2)3/h5-8,13-15,17-18H,9-12H2,1-4H3,(H,26,28,30)(H2,27,29,32).
What are the key properties of 1-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3-(4-methoxy-2-methylphenyl)urea?
1-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3-(4-methoxy-2-methylphenyl)urea has a molecular weight of 448.57 g/mol, XLogP of 4.56, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3-(4-methoxy-2-methylphenyl)urea is sourced from PubChem (CID 68955340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).