2-bromo-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-5-methoxybenzamide

C20H26BrN5O2 — CID 23027493

IUPAC2-bromo-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-5-methoxybenzamide
SMILESCOc1ccc(Br)c(C(=O)NC2CCC(Nc3nccc(N(C)C)n3)CC2)c1
InChIInChI=1S/C20H26BrN5O2/c1-26(2)18-10-11-22-20(25-18)24-14-6-4-13(5-7-14)23-19(27)16-12-15(28-3)8-9-17(16)21/h8-14H,4-7H2,1-3H3,(H,23,27)(H,22,24,25)
InChIKeyPIQKHPCSQLMRTA-UHFFFAOYSA-N
MW448.37 g/mol
LogP3.47
Rot. Bonds6

About 2-bromo-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-5-methoxybenzamide

2-bromo-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-5-methoxybenzamide (PubChem CID 23027493) has the molecular formula C20H26BrN5O2 and a molecular weight of 448.37 g/mol. Its IUPAC name is 2-bromo-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-5-methoxybenzamide.

Molecular Properties

Compound Name2-bromo-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-5-methoxybenzamide
PubChem CID23027493
Molecular FormulaC20H26BrN5O2
Molecular Weight448.37 g/mol
Exact Mass447.13
IUPAC Name2-bromo-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-5-methoxybenzamide
SMILESCOc1ccc(Br)c(C(=O)NC2CCC(Nc3nccc(N(C)C)n3)CC2)c1
InChIInChI=1S/C20H26BrN5O2/c1-26(2)18-10-11-22-20(25-18)24-14-6-4-13(5-7-14)23-19(27)16-12-15(28-3)8-9-17(16)21/h8-14H,4-7H2,1-3H3,(H,23,27)(H,22,24,25)
InChIKeyPIQKHPCSQLMRTA-UHFFFAOYSA-N
XLogP3.47
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.37
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-bromo-N-(4-chlorocyclohexyl)-5-methoxybenzamide
CID 114296895
1-(2,4-dimethoxyphenyl)-3-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]thiourea
CID 23027635
3,4-dichloro-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]benzamide
CID 23026777
4-[(2-bromo-5-methoxybenzoyl)amino]cyclohexane-1-carboxylic acid
CID 60808715
N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-4-fluorobenzamide
CID 23026609
2-bromo-N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-5-methoxybenzamide
CID 22641648
1-(2,4-dibromophenyl)-3-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]urea
CID 23027871
N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide;hydrochloride
CID 23027394
2-bromo-5-methoxy-N-(4-oxocyclohexyl)benzamide
CID 43652918
2-(difluoromethylsulfanyl)-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]benzamide
CID 23027732
2-butyl-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-3,4-dihydroxybenzamide
CID 175245193
2-(2-chloro-4-fluorophenyl)-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]acetamide
CID 23026769

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-5-methoxybenzamide?
The IUPAC name of 2-bromo-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-5-methoxybenzamide (CID 23027493) is 2-bromo-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-5-methoxybenzamide.
What is the SMILES notation for 2-bromo-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-5-methoxybenzamide?
The canonical SMILES for 2-bromo-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-5-methoxybenzamide is COc1ccc(Br)c(C(=O)NC2CCC(Nc3nccc(N(C)C)n3)CC2)c1.
What is the InChIKey of 2-bromo-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-5-methoxybenzamide?
The InChIKey is PIQKHPCSQLMRTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrN5O2/c1-26(2)18-10-11-22-20(25-18)24-14-6-4-13(5-7-14)23-19(27)16-12-15(28-3)8-9-17(16)21/h8-14H,4-7H2,1-3H3,(H,23,27)(H,22,24,25).
What are the key properties of 2-bromo-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-5-methoxybenzamide?
2-bromo-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-5-methoxybenzamide has a molecular weight of 448.37 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-5-methoxybenzamide is sourced from PubChem (CID 23027493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).