N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluoroanilino)pyrimidine-4-carboxamide

C21H21FN4O3 — CID 109309729

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluoroanilino)pyrimidine-4-carboxamide
SMILESCOc1ccc(CCNC(=O)c2ccnc(Nc3ccc(F)cc3)n2)cc1OC
InChIInChI=1S/C21H21FN4O3/c1-28-18-8-3-14(13-19(18)29-2)9-11-23-20(27)17-10-12-24-21(26-17)25-16-6-4-15(22)5-7-16/h3-8,10,12-13H,9,11H2,1-2H3,(H,23,27)(H,24,25,26)
InChIKeyLLUCUCBCKZFVHF-UHFFFAOYSA-N
MW396.42 g/mol
LogP3.35
Rot. Bonds8

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluoroanilino)pyrimidine-4-carboxamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluoroanilino)pyrimidine-4-carboxamide (PubChem CID 109309729) has the molecular formula C21H21FN4O3 and a molecular weight of 396.42 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluoroanilino)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluoroanilino)pyrimidine-4-carboxamide
PubChem CID109309729
Molecular FormulaC21H21FN4O3
Molecular Weight396.42 g/mol
Exact Mass396.16
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluoroanilino)pyrimidine-4-carboxamide
SMILESCOc1ccc(CCNC(=O)c2ccnc(Nc3ccc(F)cc3)n2)cc1OC
InChIInChI=1S/C21H21FN4O3/c1-28-18-8-3-14(13-19(18)29-2)9-11-23-20(27)17-10-12-24-21(26-17)25-16-6-4-15(22)5-7-16/h3-8,10,12-13H,9,11H2,1-2H3,(H,23,27)(H,24,25,26)
InChIKeyLLUCUCBCKZFVHF-UHFFFAOYSA-N
XLogP3.35
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 ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(4-fluorophenyl)pyrimidine-4-carboxamide
CID 109309712
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluoroanilino)pyridine-4-carboxamide
CID 109173792
2-(4-chloroanilino)-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-4-carboxamide
CID 109309907
methyl 3-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109308533
N-[2-(4-fluorophenyl)ethyl]-2-[2-(2-methoxyphenyl)ethylamino]pyrimidine-4-carboxamide
CID 109308462
2-(3,4-dimethoxyanilino)-N-[(2-fluorophenyl)methyl]pyrimidine-4-carboxamide
CID 109305458
2-[(4-fluorophenyl)methylamino]-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-4-carboxamide
CID 109305509
N-[2-(4-fluorophenyl)ethyl]-2-(2-methoxyethylamino)pyrimidine-4-carboxamide
CID 109299633
N-[(3,4-dimethoxyphenyl)methyl]-4-(4-fluoroanilino)pyridine-2-carboxamide
CID 109215529
N-[2-(3-chlorophenyl)ethyl]-2-(4-methoxyanilino)pyrimidine-4-carboxamide
CID 109313154
2-[(4-fluorophenyl)methylamino]-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-4-carboxamide
CID 109305508
N-[(4-fluorophenyl)methyl]-2-(3-methoxyanilino)pyrimidine-4-carboxamide
CID 109305700

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluoroanilino)pyrimidine-4-carboxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluoroanilino)pyrimidine-4-carboxamide (CID 109309729) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluoroanilino)pyrimidine-4-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluoroanilino)pyrimidine-4-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluoroanilino)pyrimidine-4-carboxamide is COc1ccc(CCNC(=O)c2ccnc(Nc3ccc(F)cc3)n2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluoroanilino)pyrimidine-4-carboxamide?
The InChIKey is LLUCUCBCKZFVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O3/c1-28-18-8-3-14(13-19(18)29-2)9-11-23-20(27)17-10-12-24-21(26-17)25-16-6-4-15(22)5-7-16/h3-8,10,12-13H,9,11H2,1-2H3,(H,23,27)(H,24,25,26).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluoroanilino)pyrimidine-4-carboxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluoroanilino)pyrimidine-4-carboxamide has a molecular weight of 396.42 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluoroanilino)pyrimidine-4-carboxamide is sourced from PubChem (CID 109309729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).