1-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-3-thiophen-3-ylurea

C22H28N6OS — CID 69479097

IUPAC1-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-3-thiophen-3-ylurea
SMILESCN(C)c1nc(NC2CCC(CNC(=O)Nc3ccsc3)CC2)nc2ccccc12
InChIInChI=1S/C22H28N6OS/c1-28(2)20-18-5-3-4-6-19(18)26-21(27-20)24-16-9-7-15(8-10-16)13-23-22(29)25-17-11-12-30-14-17/h3-6,11-12,14-16H,7-10,13H2,1-2H3,(H2,23,25,29)(H,24,26,27)
InChIKeySTPXBEAJACWJOX-UHFFFAOYSA-N
MW424.57 g/mol
LogP4.55
Rot. Bonds6

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

1-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-3-thiophen-3-ylurea (PubChem CID 69479097) has the molecular formula C22H28N6OS and a molecular weight of 424.57 g/mol. Its IUPAC name is 1-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-3-thiophen-3-ylurea.

Molecular Properties

Compound Name1-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-3-thiophen-3-ylurea
PubChem CID69479097
Molecular FormulaC22H28N6OS
Molecular Weight424.57 g/mol
Exact Mass424.20
IUPAC Name1-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-3-thiophen-3-ylurea
SMILESCN(C)c1nc(NC2CCC(CNC(=O)Nc3ccsc3)CC2)nc2ccccc12
InChIInChI=1S/C22H28N6OS/c1-28(2)20-18-5-3-4-6-19(18)26-21(27-20)24-16-9-7-15(8-10-16)13-23-22(29)25-17-11-12-30-14-17/h3-6,11-12,14-16H,7-10,13H2,1-2H3,(H2,23,25,29)(H,24,26,27)
InChIKeySTPXBEAJACWJOX-UHFFFAOYSA-N
XLogP4.55
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

1-(3-cyanophenyl)-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]urea
CID 69475566
1-benzhydryl-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]urea
CID 69473453
1-(4-chloro-2-methylphenyl)-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]urea
CID 68957723
1-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-3-[(2-fluorophenyl)methyl]urea
CID 69476095
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]nonanamide
CID 142230266
1-(cyclohexylmethyl)-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]thiourea
CID 87612122
N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]quinoline-3-carboxamide;methane
CID 157175522
4-N,4-N-dimethyl-2-N-[4-(thiophen-3-ylmethylamino)cyclohexyl]quinazoline-2,4-diamine;methane
CID 160509911
4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexane-1-carboxylic acid
CID 68883216
N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-4-fluoro-3-methylbenzamide
CID 10296688
N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2-(trifluoromethoxy)benzamide
CID 10228060

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-3-thiophen-3-ylurea?
The IUPAC name of 1-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-3-thiophen-3-ylurea (CID 69479097) is 1-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-3-thiophen-3-ylurea.
What is the SMILES notation for 1-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-3-thiophen-3-ylurea?
The canonical SMILES for 1-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-3-thiophen-3-ylurea is CN(C)c1nc(NC2CCC(CNC(=O)Nc3ccsc3)CC2)nc2ccccc12.
What is the InChIKey of 1-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-3-thiophen-3-ylurea?
The InChIKey is STPXBEAJACWJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6OS/c1-28(2)20-18-5-3-4-6-19(18)26-21(27-20)24-16-9-7-15(8-10-16)13-23-22(29)25-17-11-12-30-14-17/h3-6,11-12,14-16H,7-10,13H2,1-2H3,(H2,23,25,29)(H,24,26,27).
What are the key properties of 1-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-3-thiophen-3-ylurea?
1-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-3-thiophen-3-ylurea has a molecular weight of 424.57 g/mol, XLogP of 4.55, 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]methyl]-3-thiophen-3-ylurea is sourced from PubChem (CID 69479097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).