2-[(6-butyl-2-imidazol-1-ylpyrimidin-4-yl)amino]-3-cyclopropyl-N-(3-ethoxypropyl)propanamide

C22H34N6O2 — CID 23568623

IUPAC2-[(6-butyl-2-imidazol-1-ylpyrimidin-4-yl)amino]-3-cyclopropyl-N-(3-ethoxypropyl)propanamide
SMILESCCCCc1cc(NC(CC2CC2)C(=O)NCCCOCC)nc(-n2ccnc2)n1
InChIInChI=1S/C22H34N6O2/c1-3-5-7-18-15-20(27-22(25-18)28-12-11-23-16-28)26-19(14-17-8-9-17)21(29)24-10-6-13-30-4-2/h11-12,15-17,19H,3-10,13-14H2,1-2H3,(H,24,29)(H,25,26,27)
InChIKeyZZMAHBOTYDGOHL-UHFFFAOYSA-N
MW414.55 g/mol
LogP3.13
Rot. Bonds14

About 2-[(6-butyl-2-imidazol-1-ylpyrimidin-4-yl)amino]-3-cyclopropyl-N-(3-ethoxypropyl)propanamide

2-[(6-butyl-2-imidazol-1-ylpyrimidin-4-yl)amino]-3-cyclopropyl-N-(3-ethoxypropyl)propanamide (PubChem CID 23568623) has the molecular formula C22H34N6O2 and a molecular weight of 414.55 g/mol. Its IUPAC name is 2-[(6-butyl-2-imidazol-1-ylpyrimidin-4-yl)amino]-3-cyclopropyl-N-(3-ethoxypropyl)propanamide.

Molecular Properties

Compound Name2-[(6-butyl-2-imidazol-1-ylpyrimidin-4-yl)amino]-3-cyclopropyl-N-(3-ethoxypropyl)propanamide
PubChem CID23568623
Molecular FormulaC22H34N6O2
Molecular Weight414.55 g/mol
Exact Mass414.27
IUPAC Name2-[(6-butyl-2-imidazol-1-ylpyrimidin-4-yl)amino]-3-cyclopropyl-N-(3-ethoxypropyl)propanamide
SMILESCCCCc1cc(NC(CC2CC2)C(=O)NCCCOCC)nc(-n2ccnc2)n1
InChIInChI=1S/C22H34N6O2/c1-3-5-7-18-15-20(27-22(25-18)28-12-11-23-16-28)26-19(14-17-8-9-17)21(29)24-10-6-13-30-4-2/h11-12,15-17,19H,3-10,13-14H2,1-2H3,(H,24,29)(H,25,26,27)
InChIKeyZZMAHBOTYDGOHL-UHFFFAOYSA-N
XLogP3.13
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-cyclohexyl-N-(3-ethoxypropyl)-2-[[2-imidazol-1-yl-6-(2-phenylethyl)pyrimidin-4-yl]amino]propanamide
CID 58630544
2-[[6-(cyclohexyloxymethyl)-2-imidazol-1-ylpyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide
CID 23568629
2-[(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)amino]-4,4-dimethyl-N-(3-methylsulfanylpropyl)pentanamide
CID 22487591
(2S)-2-[[2-chloro-6-(3-trimethylsilylpropyl)pyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide
CID 58630542
(2R)-3-cyclohexyl-2-[[6-imidazol-1-yl-2-(3-methoxypropylamino)pyrimidin-4-yl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 59122142
(2R)-3-cyclohexyl-2-[[2-(ethylamino)-6-imidazol-1-ylpyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]propanamide
CID 59122176
3-cyclohexyl-2-[[6-imidazol-1-yl-2-(2-methoxyethylamino)pyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]propanamide
CID 20814615
(2R)-N-benzyl-3-cyclohexyl-2-[[6-imidazol-1-yl-2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]propanamide
CID 59122364
2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-3-cyclobutyl-N-[(2,4-dichlorophenyl)methyl]propanamide
CID 20814433
2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-3-cyclohexyl-N-[(2,4-dichlorophenyl)methyl]propanamide
CID 20814435
methyl 4-[[[4-[[3-cyclohexyl-1-[(2,4-dichlorophenyl)methylamino]-1-oxopropan-2-yl]amino]-6-imidazol-1-ylpyrimidin-2-yl]amino]methyl]benzoate
CID 20814725
3-ethoxy-N-[1-(4-imidazol-1-ylphenyl)ethyl]propan-1-amine
CID 43201587

Frequently Asked Questions

What is the IUPAC name of 2-[(6-butyl-2-imidazol-1-ylpyrimidin-4-yl)amino]-3-cyclopropyl-N-(3-ethoxypropyl)propanamide?
The IUPAC name of 2-[(6-butyl-2-imidazol-1-ylpyrimidin-4-yl)amino]-3-cyclopropyl-N-(3-ethoxypropyl)propanamide (CID 23568623) is 2-[(6-butyl-2-imidazol-1-ylpyrimidin-4-yl)amino]-3-cyclopropyl-N-(3-ethoxypropyl)propanamide.
What is the SMILES notation for 2-[(6-butyl-2-imidazol-1-ylpyrimidin-4-yl)amino]-3-cyclopropyl-N-(3-ethoxypropyl)propanamide?
The canonical SMILES for 2-[(6-butyl-2-imidazol-1-ylpyrimidin-4-yl)amino]-3-cyclopropyl-N-(3-ethoxypropyl)propanamide is CCCCc1cc(NC(CC2CC2)C(=O)NCCCOCC)nc(-n2ccnc2)n1.
What is the InChIKey of 2-[(6-butyl-2-imidazol-1-ylpyrimidin-4-yl)amino]-3-cyclopropyl-N-(3-ethoxypropyl)propanamide?
The InChIKey is ZZMAHBOTYDGOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6O2/c1-3-5-7-18-15-20(27-22(25-18)28-12-11-23-16-28)26-19(14-17-8-9-17)21(29)24-10-6-13-30-4-2/h11-12,15-17,19H,3-10,13-14H2,1-2H3,(H,24,29)(H,25,26,27).
What are the key properties of 2-[(6-butyl-2-imidazol-1-ylpyrimidin-4-yl)amino]-3-cyclopropyl-N-(3-ethoxypropyl)propanamide?
2-[(6-butyl-2-imidazol-1-ylpyrimidin-4-yl)amino]-3-cyclopropyl-N-(3-ethoxypropyl)propanamide has a molecular weight of 414.55 g/mol, XLogP of 3.13, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-butyl-2-imidazol-1-ylpyrimidin-4-yl)amino]-3-cyclopropyl-N-(3-ethoxypropyl)propanamide is sourced from PubChem (CID 23568623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).