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

C21H21FN4O3 — CID 109309712

IUPAC2-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(4-fluorophenyl)pyrimidine-4-carboxamide
SMILESCOc1ccc(CCNc2nccc(C(=O)Nc3ccc(F)cc3)n2)cc1OC
InChIInChI=1S/C21H21FN4O3/c1-28-18-8-3-14(13-19(18)29-2)9-11-23-21-24-12-10-17(26-21)20(27)25-16-6-4-15(22)5-7-16/h3-8,10,12-13H,9,11H2,1-2H3,(H,25,27)(H,23,24,26)
InChIKeyYELDTUABOCTPRQ-UHFFFAOYSA-N
MW396.42 g/mol
LogP3.54
Rot. Bonds8

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

2-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(4-fluorophenyl)pyrimidine-4-carboxamide (PubChem CID 109309712) 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-4-carboxamide.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(4-fluorophenyl)pyrimidine-4-carboxamide
PubChem CID109309712
Molecular FormulaC21H21FN4O3
Molecular Weight396.42 g/mol
Exact Mass396.16
IUPAC Name2-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(4-fluorophenyl)pyrimidine-4-carboxamide
SMILESCOc1ccc(CCNc2nccc(C(=O)Nc3ccc(F)cc3)n2)cc1OC
InChIInChI=1S/C21H21FN4O3/c1-28-18-8-3-14(13-19(18)29-2)9-11-23-21-24-12-10-17(26-21)20(27)25-16-6-4-15(22)5-7-16/h3-8,10,12-13H,9,11H2,1-2H3,(H,25,27)(H,23,24,26)
InChIKeyYELDTUABOCTPRQ-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

N-(4-fluorophenyl)-2-[2-(4-fluorophenyl)ethylamino]pyrimidine-4-carboxamide
CID 109308419
N-(3,4-dimethylphenyl)-2-[2-(4-fluorophenyl)ethylamino]pyrimidine-4-carboxamide
CID 109308404
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluoroanilino)pyrimidine-4-carboxamide
CID 109309729
2-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(4-fluorophenyl)pyrimidine-5-carboxamide
CID 109261372
N-(4-fluorophenyl)-2-(2-phenylethylamino)pyrimidine-4-carboxamide
CID 109307799
N-(2,4-dimethoxyphenyl)-2-[2-(4-fluorophenyl)ethylamino]pyrimidine-4-carboxamide
CID 109308438
N-(3,4-dimethoxyphenyl)-5-[2-(4-fluorophenyl)ethylamino]pyridine-2-carboxamide
CID 109192451
2-[(4-chlorophenyl)methylamino]-N-(3,4-dimethoxyphenyl)pyrimidine-4-carboxamide
CID 109306011
N-(4-methoxyphenyl)-2-[2-(3-methoxyphenyl)ethylamino]pyrimidine-4-carboxamide
CID 109308723
2-[2-(cyclohexen-1-yl)ethylamino]-N-(3,4-dimethoxyphenyl)pyrimidine-4-carboxamide
CID 109299423
N-[2-(4-fluorophenyl)ethyl]-2-[2-(2-methoxyphenyl)ethylamino]pyrimidine-4-carboxamide
CID 109308462
N-(3,4-dimethoxyphenyl)-2-[3-(dimethylamino)propylamino]pyrimidine-4-carboxamide
CID 109301799

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(4-fluorophenyl)pyrimidine-4-carboxamide?
The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(4-fluorophenyl)pyrimidine-4-carboxamide (CID 109309712) is 2-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(4-fluorophenyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(4-fluorophenyl)pyrimidine-4-carboxamide?
The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(4-fluorophenyl)pyrimidine-4-carboxamide is COc1ccc(CCNc2nccc(C(=O)Nc3ccc(F)cc3)n2)cc1OC.
What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(4-fluorophenyl)pyrimidine-4-carboxamide?
The InChIKey is YELDTUABOCTPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O3/c1-28-18-8-3-14(13-19(18)29-2)9-11-23-21-24-12-10-17(26-21)20(27)25-16-6-4-15(22)5-7-16/h3-8,10,12-13H,9,11H2,1-2H3,(H,25,27)(H,23,24,26).
What are the key properties of 2-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(4-fluorophenyl)pyrimidine-4-carboxamide?
2-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(4-fluorophenyl)pyrimidine-4-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-4-carboxamide is sourced from PubChem (CID 109309712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).