N-[(4-bromo-2-fluorophenyl)methyl]-4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexane-1-carboxamide

C21H27BrFN5O — CID 23027100

IUPACN-[(4-bromo-2-fluorophenyl)methyl]-4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexane-1-carboxamide
SMILESCc1cc(N(C)C)nc(NC2CCC(C(=O)NCc3ccc(Br)cc3F)CC2)n1
InChIInChI=1S/C21H27BrFN5O/c1-13-10-19(28(2)3)27-21(25-13)26-17-8-5-14(6-9-17)20(29)24-12-15-4-7-16(22)11-18(15)23/h4,7,10-11,14,17H,5-6,8-9,12H2,1-3H3,(H,24,29)(H,25,26,27)
InChIKeyGWUZHDHYCFXAKV-UHFFFAOYSA-N
MW464.38 g/mol
LogP4.04
Rot. Bonds6

About N-[(4-bromo-2-fluorophenyl)methyl]-4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexane-1-carboxamide

N-[(4-bromo-2-fluorophenyl)methyl]-4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexane-1-carboxamide (PubChem CID 23027100) has the molecular formula C21H27BrFN5O and a molecular weight of 464.38 g/mol. Its IUPAC name is N-[(4-bromo-2-fluorophenyl)methyl]-4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(4-bromo-2-fluorophenyl)methyl]-4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexane-1-carboxamide
PubChem CID23027100
Molecular FormulaC21H27BrFN5O
Molecular Weight464.38 g/mol
Exact Mass463.14
IUPAC NameN-[(4-bromo-2-fluorophenyl)methyl]-4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexane-1-carboxamide
SMILESCc1cc(N(C)C)nc(NC2CCC(C(=O)NCc3ccc(Br)cc3F)CC2)n1
InChIInChI=1S/C21H27BrFN5O/c1-13-10-19(28(2)3)27-21(25-13)26-17-8-5-14(6-9-17)20(29)24-12-15-4-7-16(22)11-18(15)23/h4,7,10-11,14,17H,5-6,8-9,12H2,1-3H3,(H,24,29)(H,25,26,27)
InChIKeyGWUZHDHYCFXAKV-UHFFFAOYSA-N
XLogP4.04
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.38
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,4-difluorophenyl)-3-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]-1-methylurea
CID 91038115
5-chloro-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]furan-2-carboxamide
CID 23027786
N-[(5-bromo-2-methylphenyl)methyl]cyclopropanecarboxamide
CID 95971045
2-chloro-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]benzamide;hydrochloride
CID 174489620
N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]-3-methylbenzamide
CID 45485077
N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]cyclopropanecarboxamide
CID 67195679
4-bromo-N-[4-[[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]methyl]cyclohexyl]benzamide
CID 23027326
N-[(2,5-dichlorophenyl)methyl]-4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexane-1-carboxamide
CID 68885134
N-[(2-hydroxyphenyl)methyl]-4-[[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide
CID 69288355
4-butyl-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]benzamide
CID 23026713
1-[1-(4-chlorophenyl)cyclopropyl]-3-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]urea
CID 23027060
N-[(2-chlorophenyl)methyl]-4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexane-1-carboxamide
CID 68959773

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-fluorophenyl)methyl]-4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexane-1-carboxamide?
The IUPAC name of N-[(4-bromo-2-fluorophenyl)methyl]-4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexane-1-carboxamide (CID 23027100) is N-[(4-bromo-2-fluorophenyl)methyl]-4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexane-1-carboxamide.
What is the SMILES notation for N-[(4-bromo-2-fluorophenyl)methyl]-4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexane-1-carboxamide?
The canonical SMILES for N-[(4-bromo-2-fluorophenyl)methyl]-4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexane-1-carboxamide is Cc1cc(N(C)C)nc(NC2CCC(C(=O)NCc3ccc(Br)cc3F)CC2)n1.
What is the InChIKey of N-[(4-bromo-2-fluorophenyl)methyl]-4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexane-1-carboxamide?
The InChIKey is GWUZHDHYCFXAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrFN5O/c1-13-10-19(28(2)3)27-21(25-13)26-17-8-5-14(6-9-17)20(29)24-12-15-4-7-16(22)11-18(15)23/h4,7,10-11,14,17H,5-6,8-9,12H2,1-3H3,(H,24,29)(H,25,26,27).
What are the key properties of N-[(4-bromo-2-fluorophenyl)methyl]-4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexane-1-carboxamide?
N-[(4-bromo-2-fluorophenyl)methyl]-4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexane-1-carboxamide has a molecular weight of 464.38 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-fluorophenyl)methyl]-4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexane-1-carboxamide is sourced from PubChem (CID 23027100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).