1-(4-chloro-2-nitrophenyl)-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]urea

C23H30ClN7O3 — CID 23026602

IUPAC1-(4-chloro-2-nitrophenyl)-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]urea
SMILESCN(C)c1nc(NC2CCC(NC(=O)Nc3ccc(Cl)cc3[N+](=O)[O-])CC2)nc2c1CCCC2
InChIInChI=1S/C23H30ClN7O3/c1-30(2)21-17-5-3-4-6-18(17)27-22(29-21)25-15-8-10-16(11-9-15)26-23(32)28-19-12-7-14(24)13-20(19)31(33)34/h7,12-13,15-16H,3-6,8-11H2,1-2H3,(H,25,27,29)(H2,26,28,32)
InChIKeyLMMUDEOOZPFHTF-UHFFFAOYSA-N
MW487.99 g/mol
LogP4.53
Rot. Bonds6

About 1-(4-chloro-2-nitrophenyl)-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]urea

1-(4-chloro-2-nitrophenyl)-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]urea (PubChem CID 23026602) has the molecular formula C23H30ClN7O3 and a molecular weight of 487.99 g/mol. Its IUPAC name is 1-(4-chloro-2-nitrophenyl)-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]urea.

Molecular Properties

Compound Name1-(4-chloro-2-nitrophenyl)-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]urea
PubChem CID23026602
Molecular FormulaC23H30ClN7O3
Molecular Weight487.99 g/mol
Exact Mass487.21
IUPAC Name1-(4-chloro-2-nitrophenyl)-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]urea
SMILESCN(C)c1nc(NC2CCC(NC(=O)Nc3ccc(Cl)cc3[N+](=O)[O-])CC2)nc2c1CCCC2
InChIInChI=1S/C23H30ClN7O3/c1-30(2)21-17-5-3-4-6-18(17)27-22(29-21)25-15-8-10-16(11-9-15)26-23(32)28-19-12-7-14(24)13-20(19)31(33)34/h7,12-13,15-16H,3-6,8-11H2,1-2H3,(H,25,27,29)(H2,26,28,32)
InChIKeyLMMUDEOOZPFHTF-UHFFFAOYSA-N
XLogP4.53
TPSA125.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.99
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3-chloro-2-methylphenyl)-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]urea
CID 23026617
1-(2,4-dibromo-6-fluorophenyl)-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]urea
CID 23027525
N-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]-4-fluoro-3-methylbenzamide
CID 23027256
1-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]-3-(1-phenylethyl)urea
CID 23027071
2-(2-bromophenyl)-N-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]acetamide
CID 23027406
3-benzoyl-N-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]benzamide
CID 23026622
1-(2-cyanophenyl)-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]thiourea
CID 23027272
1-[4-bromo-2-(trifluoromethyl)phenyl]-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]thiourea
CID 23026847
1-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]-3-(2-methoxy-5-methylphenyl)thiourea
CID 87995829
1-(1,3-benzodioxol-5-yl)-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]thiourea
CID 23027890
N-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 23026918
1-(3,5-dichlorophenyl)-3-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]urea
CID 23027298

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-nitrophenyl)-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]urea?
The IUPAC name of 1-(4-chloro-2-nitrophenyl)-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]urea (CID 23026602) is 1-(4-chloro-2-nitrophenyl)-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]urea.
What is the SMILES notation for 1-(4-chloro-2-nitrophenyl)-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]urea?
The canonical SMILES for 1-(4-chloro-2-nitrophenyl)-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]urea is CN(C)c1nc(NC2CCC(NC(=O)Nc3ccc(Cl)cc3[N+](=O)[O-])CC2)nc2c1CCCC2.
What is the InChIKey of 1-(4-chloro-2-nitrophenyl)-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]urea?
The InChIKey is LMMUDEOOZPFHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN7O3/c1-30(2)21-17-5-3-4-6-18(17)27-22(29-21)25-15-8-10-16(11-9-15)26-23(32)28-19-12-7-14(24)13-20(19)31(33)34/h7,12-13,15-16H,3-6,8-11H2,1-2H3,(H,25,27,29)(H2,26,28,32).
What are the key properties of 1-(4-chloro-2-nitrophenyl)-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]urea?
1-(4-chloro-2-nitrophenyl)-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]urea has a molecular weight of 487.99 g/mol, XLogP of 4.53, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-nitrophenyl)-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]urea is sourced from PubChem (CID 23026602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).