2-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(4-fluorophenyl)pyrimidine-5-carboxamide

C21H21FN4O3 — CID 109261372

IUPAC2-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(4-fluorophenyl)pyrimidine-5-carboxamide
SMILESCOc1ccc(CCNc2ncc(C(=O)Nc3ccc(F)cc3)cn2)cc1OC
InChIInChI=1S/C21H21FN4O3/c1-28-18-8-3-14(11-19(18)29-2)9-10-23-21-24-12-15(13-25-21)20(27)26-17-6-4-16(22)5-7-17/h3-8,11-13H,9-10H2,1-2H3,(H,26,27)(H,23,24,25)
InChIKeySRWIIYIRRKQRPG-UHFFFAOYSA-N
MW396.42 g/mol
LogP3.54
Rot. Bonds8

About 2-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(4-fluorophenyl)pyrimidine-5-carboxamide

2-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(4-fluorophenyl)pyrimidine-5-carboxamide (PubChem CID 109261372) has the molecular formula C21H21FN4O3 and a molecular weight of 396.42 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(4-fluorophenyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(4-fluorophenyl)pyrimidine-5-carboxamide
PubChem CID109261372
Molecular FormulaC21H21FN4O3
Molecular Weight396.42 g/mol
Exact Mass396.16
IUPAC Name2-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(4-fluorophenyl)pyrimidine-5-carboxamide
SMILESCOc1ccc(CCNc2ncc(C(=O)Nc3ccc(F)cc3)cn2)cc1OC
InChIInChI=1S/C21H21FN4O3/c1-28-18-8-3-14(11-19(18)29-2)9-10-23-21-24-12-15(13-25-21)20(27)26-17-6-4-16(22)5-7-17/h3-8,11-13H,9-10H2,1-2H3,(H,26,27)(H,23,24,25)
InChIKeySRWIIYIRRKQRPG-UHFFFAOYSA-N
XLogP3.54
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3,4-dimethoxyphenyl)methylamino]-N-(4-fluorophenyl)pyrimidine-5-carboxamide
CID 109261551
2-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(4-fluorophenyl)pyrimidine-4-carboxamide
CID 109309712
N-(3,4-dimethoxyphenyl)-5-[2-(4-fluorophenyl)ethylamino]pyridine-2-carboxamide
CID 109192451
5-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(4-methylphenyl)pyridine-3-carboxamide
CID 109237774
N-(4-fluorophenyl)-2-(propylamino)pyrimidine-5-carboxamide
CID 109246780
N-(3-acetylphenyl)-2-[2-(4-fluorophenyl)ethylamino]pyrimidine-5-carboxamide
CID 109260172
N-[6-[2-(3,4-dimethoxyphenyl)ethylamino]-3-pyridinyl]-4-methylbenzamide
CID 113013902
N-[4-[2-(3,4-dimethoxyphenyl)ethylamino]phenyl]acetamide
CID 112984068
2-(3,4-dimethoxyanilino)-N-[(4-fluorophenyl)methyl]pyrimidine-5-carboxamide
CID 109257218
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methylpyrimidin-2-amine
CID 63208375
5-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(3-methylphenyl)pyridine-2-carboxamide
CID 109193638
N-(3,4-dimethoxyphenyl)-2-(2-methylpropylamino)pyrimidine-5-carboxamide
CID 109248760

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(4-fluorophenyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(4-fluorophenyl)pyrimidine-5-carboxamide (CID 109261372) is 2-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(4-fluorophenyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(4-fluorophenyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(4-fluorophenyl)pyrimidine-5-carboxamide is COc1ccc(CCNc2ncc(C(=O)Nc3ccc(F)cc3)cn2)cc1OC.
What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(4-fluorophenyl)pyrimidine-5-carboxamide?
The InChIKey is SRWIIYIRRKQRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O3/c1-28-18-8-3-14(11-19(18)29-2)9-10-23-21-24-12-15(13-25-21)20(27)26-17-6-4-16(22)5-7-17/h3-8,11-13H,9-10H2,1-2H3,(H,26,27)(H,23,24,25).
What are the key properties of 2-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(4-fluorophenyl)pyrimidine-5-carboxamide?
2-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(4-fluorophenyl)pyrimidine-5-carboxamide has a molecular weight of 396.42 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(4-fluorophenyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 109261372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).