1-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-3-[(2-fluorophenyl)methyl]urea

C25H31FN6O — CID 69476095

IUPAC1-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-3-[(2-fluorophenyl)methyl]urea
SMILESCN(C)c1nc(NC2CCC(CNC(=O)NCc3ccccc3F)CC2)nc2ccccc12
InChIInChI=1S/C25H31FN6O/c1-32(2)23-20-8-4-6-10-22(20)30-24(31-23)29-19-13-11-17(12-14-19)15-27-25(33)28-16-18-7-3-5-9-21(18)26/h3-10,17,19H,11-16H2,1-2H3,(H2,27,28,33)(H,29,30,31)
InChIKeyPSQQPKUZCIQSNR-UHFFFAOYSA-N
MW450.56 g/mol
LogP4.30
Rot. Bonds7

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

1-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-3-[(2-fluorophenyl)methyl]urea (PubChem CID 69476095) has the molecular formula C25H31FN6O and a molecular weight of 450.56 g/mol. Its IUPAC name is 1-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-3-[(2-fluorophenyl)methyl]urea.

Molecular Properties

Compound Name1-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-3-[(2-fluorophenyl)methyl]urea
PubChem CID69476095
Molecular FormulaC25H31FN6O
Molecular Weight450.56 g/mol
Exact Mass450.25
IUPAC Name1-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-3-[(2-fluorophenyl)methyl]urea
SMILESCN(C)c1nc(NC2CCC(CNC(=O)NCc3ccccc3F)CC2)nc2ccccc12
InChIInChI=1S/C25H31FN6O/c1-32(2)23-20-8-4-6-10-22(20)30-24(31-23)29-19-13-11-17(12-14-19)15-27-25(33)28-16-18-7-3-5-9-21(18)26/h3-10,17,19H,11-16H2,1-2H3,(H2,27,28,33)(H,29,30,31)
InChIKeyPSQQPKUZCIQSNR-UHFFFAOYSA-N
XLogP4.30
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

1-benzhydryl-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]urea
CID 69473453
1-(2,4-dibromo-6-fluorophenyl)-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]urea
CID 68885911
N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2-[2-(trifluoromethoxy)phenyl]acetamide;hydrochloride
CID 68847499
N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-4-fluoro-3-methylbenzamide
CID 10296688
1-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-3-thiophen-3-ylurea
CID 69479097
2-N-[4-[[(2-fluoro-5-methoxyphenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane
CID 160651399
N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2,3,4,5-tetrafluorobenzamide;2,2,2-trifluoroacetic acid
CID 157295815
N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]nonanamide
CID 142230266
2-N-[4-[[(2-fluoro-4,5-dimethoxyphenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane
CID 159357773
1-(cyclohexylmethyl)-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]thiourea
CID 87612122
4-N,4-N-dimethyl-2-N-[4-[[(2,3,5,6-tetrafluorophenyl)methylamino]methyl]cyclohexyl]quinazoline-2,4-diamine;molecular hydrogen
CID 142229564
N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]quinoline-3-carboxamide;methane
CID 157175522

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-3-[(2-fluorophenyl)methyl]urea?
The IUPAC name of 1-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-3-[(2-fluorophenyl)methyl]urea (CID 69476095) is 1-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-3-[(2-fluorophenyl)methyl]urea.
What is the SMILES notation for 1-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-3-[(2-fluorophenyl)methyl]urea?
The canonical SMILES for 1-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-3-[(2-fluorophenyl)methyl]urea is CN(C)c1nc(NC2CCC(CNC(=O)NCc3ccccc3F)CC2)nc2ccccc12.
What is the InChIKey of 1-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-3-[(2-fluorophenyl)methyl]urea?
The InChIKey is PSQQPKUZCIQSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN6O/c1-32(2)23-20-8-4-6-10-22(20)30-24(31-23)29-19-13-11-17(12-14-19)15-27-25(33)28-16-18-7-3-5-9-21(18)26/h3-10,17,19H,11-16H2,1-2H3,(H2,27,28,33)(H,29,30,31).
What are the key properties of 1-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-3-[(2-fluorophenyl)methyl]urea?
1-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-3-[(2-fluorophenyl)methyl]urea has a molecular weight of 450.56 g/mol, XLogP of 4.30, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-3-[(2-fluorophenyl)methyl]urea is sourced from PubChem (CID 69476095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).