4-[2-(3,4-dimethoxyphenyl)ethylamino]-2-(3-imidazol-1-ylpropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide

C25H35N7O3 — CID 45489154

IUPAC4-[2-(3,4-dimethoxyphenyl)ethylamino]-2-(3-imidazol-1-ylpropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide
SMILESCOc1ccc(CCNc2nc(NCCCn3ccnc3)ncc2C(=O)NCC(C)C)cc1OC
InChIInChI=1S/C25H35N7O3/c1-18(2)15-29-24(33)20-16-30-25(28-9-5-12-32-13-11-26-17-32)31-23(20)27-10-8-19-6-7-21(34-3)22(14-19)35-4/h6-7,11,13-14,16-18H,5,8-10,12,15H2,1-4H3,(H,29,33)(H2,27,28,30,31)
InChIKeyIKLAPAHQBDXLPX-UHFFFAOYSA-N
MW481.60 g/mol
LogP3.23
Rot. Bonds14

About 4-[2-(3,4-dimethoxyphenyl)ethylamino]-2-(3-imidazol-1-ylpropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide

4-[2-(3,4-dimethoxyphenyl)ethylamino]-2-(3-imidazol-1-ylpropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide (PubChem CID 45489154) has the molecular formula C25H35N7O3 and a molecular weight of 481.60 g/mol. Its IUPAC name is 4-[2-(3,4-dimethoxyphenyl)ethylamino]-2-(3-imidazol-1-ylpropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[2-(3,4-dimethoxyphenyl)ethylamino]-2-(3-imidazol-1-ylpropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide
PubChem CID45489154
Molecular FormulaC25H35N7O3
Molecular Weight481.60 g/mol
Exact Mass481.28
IUPAC Name4-[2-(3,4-dimethoxyphenyl)ethylamino]-2-(3-imidazol-1-ylpropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide
SMILESCOc1ccc(CCNc2nc(NCCCn3ccnc3)ncc2C(=O)NCC(C)C)cc1OC
InChIInChI=1S/C25H35N7O3/c1-18(2)15-29-24(33)20-16-30-25(28-9-5-12-32-13-11-26-17-32)31-23(20)27-10-8-19-6-7-21(34-3)22(14-19)35-4/h6-7,11,13-14,16-18H,5,8-10,12,15H2,1-4H3,(H,29,33)(H2,27,28,30,31)
InChIKeyIKLAPAHQBDXLPX-UHFFFAOYSA-N
XLogP3.23
TPSA115.22 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-4-[2-(3,4-dimethoxyphenyl)ethylamino]-2-[3-(2-methylpiperidin-1-yl)propylamino]pyrimidine-5-carboxamide
CID 45488784
1-[3-(3,4-dimethoxyphenyl)propyl]imidazole
CID 69084097
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-imidazol-1-ylpropyl)-2-methylguanidine;hydroiodide
CID 111213512
4-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(2-methylpropyl)pyridine-2-carboxamide
CID 109202900
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-imidazol-1-ylpropyl)guanidine;hydroiodide
CID 111023429
3-imidazol-1-yl-N-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]propan-1-amine
CID 54848745
1-[2-(3-imidazol-1-ylpropylamino)-4-methylpyrimidin-5-yl]ethanone
CID 72892657
3-imidazol-1-yl-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]propan-1-amine
CID 54848716
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(3-imidazol-1-ylpropyl)guanidine;hydroiodide
CID 111215192
3-(3-amino-4-methoxyphenyl)-N-(3-imidazol-1-ylpropyl)propanamide
CID 82152650
4-(difluoromethoxy)-N-(3-imidazol-1-ylpropyl)-3-methoxybenzamide
CID 51155757
N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(2-methylpropylamino)pyridine-3-carboxamide
CID 109151811

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-dimethoxyphenyl)ethylamino]-2-(3-imidazol-1-ylpropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide?
The IUPAC name of 4-[2-(3,4-dimethoxyphenyl)ethylamino]-2-(3-imidazol-1-ylpropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide (CID 45489154) is 4-[2-(3,4-dimethoxyphenyl)ethylamino]-2-(3-imidazol-1-ylpropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[2-(3,4-dimethoxyphenyl)ethylamino]-2-(3-imidazol-1-ylpropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide?
The canonical SMILES for 4-[2-(3,4-dimethoxyphenyl)ethylamino]-2-(3-imidazol-1-ylpropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide is COc1ccc(CCNc2nc(NCCCn3ccnc3)ncc2C(=O)NCC(C)C)cc1OC.
What is the InChIKey of 4-[2-(3,4-dimethoxyphenyl)ethylamino]-2-(3-imidazol-1-ylpropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide?
The InChIKey is IKLAPAHQBDXLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N7O3/c1-18(2)15-29-24(33)20-16-30-25(28-9-5-12-32-13-11-26-17-32)31-23(20)27-10-8-19-6-7-21(34-3)22(14-19)35-4/h6-7,11,13-14,16-18H,5,8-10,12,15H2,1-4H3,(H,29,33)(H2,27,28,30,31).
What are the key properties of 4-[2-(3,4-dimethoxyphenyl)ethylamino]-2-(3-imidazol-1-ylpropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide?
4-[2-(3,4-dimethoxyphenyl)ethylamino]-2-(3-imidazol-1-ylpropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide has a molecular weight of 481.60 g/mol, XLogP of 3.23, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-dimethoxyphenyl)ethylamino]-2-(3-imidazol-1-ylpropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 45489154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).