2-butyl-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-3,4-dihydroxybenzamide

C23H33N5O3 — CID 175245193

IUPAC2-butyl-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-3,4-dihydroxybenzamide
SMILESCCCCc1c(C(=O)NC2CCC(Nc3nccc(N(C)C)n3)CC2)ccc(O)c1O
InChIInChI=1S/C23H33N5O3/c1-4-5-6-17-18(11-12-19(29)21(17)30)22(31)25-15-7-9-16(10-8-15)26-23-24-14-13-20(27-23)28(2)3/h11-16,29-30H,4-10H2,1-3H3,(H,25,31)(H,24,26,27)
InChIKeyGZZIWLHBHMBFMX-UHFFFAOYSA-N
MW427.55 g/mol
LogP3.45
Rot. Bonds8

About 2-butyl-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-3,4-dihydroxybenzamide

2-butyl-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-3,4-dihydroxybenzamide (PubChem CID 175245193) has the molecular formula C23H33N5O3 and a molecular weight of 427.55 g/mol. Its IUPAC name is 2-butyl-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-3,4-dihydroxybenzamide.

Molecular Properties

Compound Name2-butyl-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-3,4-dihydroxybenzamide
PubChem CID175245193
Molecular FormulaC23H33N5O3
Molecular Weight427.55 g/mol
Exact Mass427.26
IUPAC Name2-butyl-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-3,4-dihydroxybenzamide
SMILESCCCCc1c(C(=O)NC2CCC(Nc3nccc(N(C)C)n3)CC2)ccc(O)c1O
InChIInChI=1S/C23H33N5O3/c1-4-5-6-17-18(11-12-19(29)21(17)30)22(31)25-15-7-9-16(10-8-15)26-23-24-14-13-20(27-23)28(2)3/h11-16,29-30H,4-10H2,1-3H3,(H,25,31)(H,24,26,27)
InChIKeyGZZIWLHBHMBFMX-UHFFFAOYSA-N
XLogP3.45
TPSA110.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 53.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-4-fluorobenzamide
CID 23026609
2-bromo-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-5-methoxybenzamide
CID 23027493
2-(difluoromethylsulfanyl)-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]benzamide
CID 23027732
3,4-dichloro-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]benzamide
CID 23026777
N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide;hydrochloride
CID 23027394
4-butyl-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]benzamide
CID 23026713
2-(2-chloro-4-fluorophenyl)-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]acetamide
CID 23026769
1-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-3-(1-phenylethyl)urea
CID 154483881
1-(2,4-dibromophenyl)-3-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]urea
CID 23027871
2-chloro-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]benzamide;hydrochloride
CID 174489620
2,3-dihydroxy-N-[4-(propylamino)cyclohexyl]benzamide
CID 114343472
ethyl 4-[[4-(cyclopropylcarbamoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 109295773

Frequently Asked Questions

What is the IUPAC name of 2-butyl-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-3,4-dihydroxybenzamide?
The IUPAC name of 2-butyl-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-3,4-dihydroxybenzamide (CID 175245193) is 2-butyl-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-3,4-dihydroxybenzamide.
What is the SMILES notation for 2-butyl-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-3,4-dihydroxybenzamide?
The canonical SMILES for 2-butyl-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-3,4-dihydroxybenzamide is CCCCc1c(C(=O)NC2CCC(Nc3nccc(N(C)C)n3)CC2)ccc(O)c1O.
What is the InChIKey of 2-butyl-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-3,4-dihydroxybenzamide?
The InChIKey is GZZIWLHBHMBFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O3/c1-4-5-6-17-18(11-12-19(29)21(17)30)22(31)25-15-7-9-16(10-8-15)26-23-24-14-13-20(27-23)28(2)3/h11-16,29-30H,4-10H2,1-3H3,(H,25,31)(H,24,26,27).
What are the key properties of 2-butyl-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-3,4-dihydroxybenzamide?
2-butyl-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-3,4-dihydroxybenzamide has a molecular weight of 427.55 g/mol, XLogP of 3.45, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-3,4-dihydroxybenzamide is sourced from PubChem (CID 175245193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).