4-[[6-(3-bromoanilino)pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid

C17H19BrN4O2 — CID 140978166

IUPAC4-[[6-(3-bromoanilino)pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(Nc2cc(Nc3cccc(Br)c3)ncn2)CC1
InChIInChI=1S/C17H19BrN4O2/c18-12-2-1-3-14(8-12)22-16-9-15(19-10-20-16)21-13-6-4-11(5-7-13)17(23)24/h1-3,8-11,13H,4-7H2,(H,23,24)(H2,19,20,21,22)
InChIKeyXEYOPXWEZUNOLP-UHFFFAOYSA-N
MW391.27 g/mol
LogP4.04
Rot. Bonds5

About 4-[[6-(3-bromoanilino)pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid

4-[[6-(3-bromoanilino)pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid (PubChem CID 140978166) has the molecular formula C17H19BrN4O2 and a molecular weight of 391.27 g/mol. Its IUPAC name is 4-[[6-(3-bromoanilino)pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[6-(3-bromoanilino)pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid
PubChem CID140978166
Molecular FormulaC17H19BrN4O2
Molecular Weight391.27 g/mol
Exact Mass390.07
IUPAC Name4-[[6-(3-bromoanilino)pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(Nc2cc(Nc3cccc(Br)c3)ncn2)CC1
InChIInChI=1S/C17H19BrN4O2/c18-12-2-1-3-14(8-12)22-16-9-15(19-10-20-16)21-13-6-4-11(5-7-13)17(23)24/h1-3,8-11,13H,4-7H2,(H,23,24)(H2,19,20,21,22)
InChIKeyXEYOPXWEZUNOLP-UHFFFAOYSA-N
XLogP4.04
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.27
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

6-N-(3-bromophenyl)-4-N-piperidin-4-ylpyrimidine-4,6-diamine
CID 70209213
tert-butyl 4-[[6-(3-bromoanilino)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 70209006
3-[[6-(3-bromoanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193173
1-[3-[[6-(cycloheptylamino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112863902
4-[(5-bromo-2-pyridinyl)amino]cyclohexane-1-carboxylic acid
CID 118092598
1-[4-[6-(3-bromoanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112858514
N-(3-bromophenyl)-6-hydrazinylpyrimidin-4-amine
CID 80928582
4-N-cyclohexyl-6-N-(3-fluorophenyl)pyrimidine-4,6-diamine
CID 112856315
1-[4-[[6-(cyclopropylamino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112854815
[6-(3-bromoanilino)pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109341775
4-[(6-phenylmethoxypyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid
CID 122059900
4-N-(3-bromophenyl)pyrimidine-4,6-diamine
CID 80760494

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(3-bromoanilino)pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[6-(3-bromoanilino)pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid (CID 140978166) is 4-[[6-(3-bromoanilino)pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[6-(3-bromoanilino)pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[6-(3-bromoanilino)pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(Nc2cc(Nc3cccc(Br)c3)ncn2)CC1.
What is the InChIKey of 4-[[6-(3-bromoanilino)pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is XEYOPXWEZUNOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN4O2/c18-12-2-1-3-14(8-12)22-16-9-15(19-10-20-16)21-13-6-4-11(5-7-13)17(23)24/h1-3,8-11,13H,4-7H2,(H,23,24)(H2,19,20,21,22).
What are the key properties of 4-[[6-(3-bromoanilino)pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid?
4-[[6-(3-bromoanilino)pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 391.27 g/mol, XLogP of 4.04, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(3-bromoanilino)pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 140978166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).