4-bromo-N-[4-[[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]methyl]cyclohexyl]benzamide

C21H28BrN5O — CID 23027326

IUPAC4-bromo-N-[4-[[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]methyl]cyclohexyl]benzamide
SMILESCc1cc(N(C)C)nc(NCC2CCC(NC(=O)c3ccc(Br)cc3)CC2)n1
InChIInChI=1S/C21H28BrN5O/c1-14-12-19(27(2)3)26-21(24-14)23-13-15-4-10-18(11-5-15)25-20(28)16-6-8-17(22)9-7-16/h6-9,12,15,18H,4-5,10-11,13H2,1-3H3,(H,25,28)(H,23,24,26)
InChIKeyLWLVDBCLGZUBFD-UHFFFAOYSA-N
MW446.39 g/mol
LogP4.01
Rot. Bonds6

About 4-bromo-N-[4-[[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]methyl]cyclohexyl]benzamide

4-bromo-N-[4-[[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]methyl]cyclohexyl]benzamide (PubChem CID 23027326) has the molecular formula C21H28BrN5O and a molecular weight of 446.39 g/mol. Its IUPAC name is 4-bromo-N-[4-[[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]methyl]cyclohexyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[4-[[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]methyl]cyclohexyl]benzamide
PubChem CID23027326
Molecular FormulaC21H28BrN5O
Molecular Weight446.39 g/mol
Exact Mass445.15
IUPAC Name4-bromo-N-[4-[[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]methyl]cyclohexyl]benzamide
SMILESCc1cc(N(C)C)nc(NCC2CCC(NC(=O)c3ccc(Br)cc3)CC2)n1
InChIInChI=1S/C21H28BrN5O/c1-14-12-19(27(2)3)26-21(24-14)23-13-15-4-10-18(11-5-15)25-20(28)16-6-8-17(22)9-7-16/h6-9,12,15,18H,4-5,10-11,13H2,1-3H3,(H,25,28)(H,23,24,26)
InChIKeyLWLVDBCLGZUBFD-UHFFFAOYSA-N
XLogP4.01
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.39
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-butyl-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]benzamide
CID 23026713
5-chloro-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]furan-2-carboxamide
CID 23027786
N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]-3-methylbenzamide
CID 45485077
N-[2-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-methoxybenzamide
CID 50947492
2-chloro-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]benzamide;hydrochloride
CID 174489620
3,4-dichloro-N-[4-[[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]methyl]cyclohexyl]benzamide
CID 23026897
4-bromo-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]benzamide
CID 23027283
4-cyano-N-[2-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]benzamide
CID 122295422
2-cyclopentyl-N-[2-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]acetamide
CID 122295383
4-bromo-N-(4-bromocyclohexyl)benzamide
CID 114309063
methyl 4-[(4-bromobenzoyl)amino]cyclohexane-1-carboxylate
CID 115617198
N-[2-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-2,2-dimethylpropanamide
CID 121075291

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[4-[[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]methyl]cyclohexyl]benzamide?
The IUPAC name of 4-bromo-N-[4-[[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]methyl]cyclohexyl]benzamide (CID 23027326) is 4-bromo-N-[4-[[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]methyl]cyclohexyl]benzamide.
What is the SMILES notation for 4-bromo-N-[4-[[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]methyl]cyclohexyl]benzamide?
The canonical SMILES for 4-bromo-N-[4-[[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]methyl]cyclohexyl]benzamide is Cc1cc(N(C)C)nc(NCC2CCC(NC(=O)c3ccc(Br)cc3)CC2)n1.
What is the InChIKey of 4-bromo-N-[4-[[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]methyl]cyclohexyl]benzamide?
The InChIKey is LWLVDBCLGZUBFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BrN5O/c1-14-12-19(27(2)3)26-21(24-14)23-13-15-4-10-18(11-5-15)25-20(28)16-6-8-17(22)9-7-16/h6-9,12,15,18H,4-5,10-11,13H2,1-3H3,(H,25,28)(H,23,24,26).
What are the key properties of 4-bromo-N-[4-[[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]methyl]cyclohexyl]benzamide?
4-bromo-N-[4-[[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]methyl]cyclohexyl]benzamide has a molecular weight of 446.39 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[4-[[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]methyl]cyclohexyl]benzamide is sourced from PubChem (CID 23027326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).