N-[4-[[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]amino]-6-imidazol-1-ylpyrimidin-2-yl]benzamide;methylcyclohexane

C30H33Cl2N7O2 — CID 142039712

IUPACN-[4-[[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]amino]-6-imidazol-1-ylpyrimidin-2-yl]benzamide;methylcyclohexane
SMILESCC1CCCCC1.O=C(CNc1cc(-n2ccnc2)nc(NC(=O)c2ccccc2)n1)NCc1ccc(Cl)cc1Cl
InChIInChI=1S/C23H19Cl2N7O2.C7H14/c24-17-7-6-16(18(25)10-17)12-28-21(33)13-27-19-11-20(32-9-8-26-14-32)30-23(29-19)31-22(34)15-4-2-1-3-5-15;1-7-5-3-2-4-6-7/h1-11,14H,12-13H2,(H,28,33)(H2,27,29,30,31,34);7H,2-6H2,1H3
InChIKeyZPWWWTWLAOAMIY-UHFFFAOYSA-N
MW594.55 g/mol
LogP6.54
Rot. Bonds8

About N-[4-[[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]amino]-6-imidazol-1-ylpyrimidin-2-yl]benzamide;methylcyclohexane

N-[4-[[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]amino]-6-imidazol-1-ylpyrimidin-2-yl]benzamide;methylcyclohexane (PubChem CID 142039712) has the molecular formula C30H33Cl2N7O2 and a molecular weight of 594.55 g/mol. Its IUPAC name is N-[4-[[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]amino]-6-imidazol-1-ylpyrimidin-2-yl]benzamide;methylcyclohexane.

Molecular Properties

Compound NameN-[4-[[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]amino]-6-imidazol-1-ylpyrimidin-2-yl]benzamide;methylcyclohexane
PubChem CID142039712
Molecular FormulaC30H33Cl2N7O2
Molecular Weight594.55 g/mol
Exact Mass593.21
IUPAC NameN-[4-[[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]amino]-6-imidazol-1-ylpyrimidin-2-yl]benzamide;methylcyclohexane
SMILESCC1CCCCC1.O=C(CNc1cc(-n2ccnc2)nc(NC(=O)c2ccccc2)n1)NCc1ccc(Cl)cc1Cl
InChIInChI=1S/C23H19Cl2N7O2.C7H14/c24-17-7-6-16(18(25)10-17)12-28-21(33)13-27-19-11-20(32-9-8-26-14-32)30-23(29-19)31-22(34)15-4-2-1-3-5-15;1-7-5-3-2-4-6-7/h1-11,14H,12-13H2,(H,28,33)(H2,27,29,30,31,34);7H,2-6H2,1H3
InChIKeyZPWWWTWLAOAMIY-UHFFFAOYSA-N
XLogP6.54
TPSA113.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.55
LogP ≤ 56.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

ethane;methylcyclohexane;methyl 4-[[[4-[[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]amino]-6-imidazol-1-ylpyrimidin-2-yl]amino]methyl]benzoate
CID 142039666
N-[4-[[(2R)-3-cyclohexyl-1-[(2,4-dichlorophenyl)methylamino]-1-oxopropan-2-yl]amino]-6-imidazol-1-ylpyrimidin-2-yl]benzamide
CID 59122100
acetylene;N-[(4-chlorophenyl)methyl]-2-[[2-(ethylamino)-6-imidazol-1-ylpyrimidin-4-yl]amino]acetamide;ethane;methylcyclohexane
CID 142040063
2-[[2-(benzylamino)-6-imidazol-1-ylpyrimidin-4-yl]amino]-N-[(4-chlorophenyl)methyl]acetamide
CID 142039834
(2R)-2-[[4-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-2-yl]amino]-3-cyclohexyl-N-[(2,4-dichlorophenyl)methyl]propanamide
CID 59122313
4-[[[4-[[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]amino]-6-pyrrol-1-ylpyrimidin-2-yl]amino]methyl]benzoic acid
CID 142039893
2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-3-cyclohexyl-N-[(2,4-dichlorophenyl)methyl]propanamide
CID 20814435
methyl 4-[[[4-[[3-cyclohexyl-1-[(2,4-dichlorophenyl)methylamino]-1-oxopropan-2-yl]amino]-6-imidazol-1-ylpyrimidin-2-yl]amino]methyl]benzoate
CID 20814725
N-[(4-chlorophenyl)methyl]-2-[[6-imidazol-1-yl-2-(piperidin-4-ylmethylamino)pyrimidin-4-yl]amino]acetamide
CID 142039941
2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-3-cyclobutyl-N-[(2,4-dichlorophenyl)methyl]propanamide
CID 20814433
ethane;methylcyclohexane;methyl 3-[[[4-[2-[(2,4-dichlorophenyl)methylamino]ethylamino]-6-pyrrol-1-ylpyrimidin-2-yl]amino]methyl]benzoate
CID 142039908
2-N-[(3-chlorophenyl)methyl]-4-N-[2-[(4-fluorophenyl)methylamino]ethyl]-6-imidazol-1-ylpyrimidine-2,4-diamine;ethene;methylcyclohexane
CID 142039679

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]amino]-6-imidazol-1-ylpyrimidin-2-yl]benzamide;methylcyclohexane?
The IUPAC name of N-[4-[[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]amino]-6-imidazol-1-ylpyrimidin-2-yl]benzamide;methylcyclohexane (CID 142039712) is N-[4-[[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]amino]-6-imidazol-1-ylpyrimidin-2-yl]benzamide;methylcyclohexane.
What is the SMILES notation for N-[4-[[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]amino]-6-imidazol-1-ylpyrimidin-2-yl]benzamide;methylcyclohexane?
The canonical SMILES for N-[4-[[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]amino]-6-imidazol-1-ylpyrimidin-2-yl]benzamide;methylcyclohexane is CC1CCCCC1.O=C(CNc1cc(-n2ccnc2)nc(NC(=O)c2ccccc2)n1)NCc1ccc(Cl)cc1Cl.
What is the InChIKey of N-[4-[[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]amino]-6-imidazol-1-ylpyrimidin-2-yl]benzamide;methylcyclohexane?
The InChIKey is ZPWWWTWLAOAMIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2N7O2.C7H14/c24-17-7-6-16(18(25)10-17)12-28-21(33)13-27-19-11-20(32-9-8-26-14-32)30-23(29-19)31-22(34)15-4-2-1-3-5-15;1-7-5-3-2-4-6-7/h1-11,14H,12-13H2,(H,28,33)(H2,27,29,30,31,34);7H,2-6H2,1H3.
What are the key properties of N-[4-[[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]amino]-6-imidazol-1-ylpyrimidin-2-yl]benzamide;methylcyclohexane?
N-[4-[[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]amino]-6-imidazol-1-ylpyrimidin-2-yl]benzamide;methylcyclohexane has a molecular weight of 594.55 g/mol, XLogP of 6.54, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]amino]-6-imidazol-1-ylpyrimidin-2-yl]benzamide;methylcyclohexane is sourced from PubChem (CID 142039712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).