2-(3,4-dimethoxyanilino)-N-[(4-fluorophenyl)methyl]pyrimidine-5-carboxamide

C20H19FN4O3 — CID 109257218

IUPAC2-(3,4-dimethoxyanilino)-N-[(4-fluorophenyl)methyl]pyrimidine-5-carboxamide
SMILESCOc1ccc(Nc2ncc(C(=O)NCc3ccc(F)cc3)cn2)cc1OC
InChIInChI=1S/C20H19FN4O3/c1-27-17-8-7-16(9-18(17)28-2)25-20-23-11-14(12-24-20)19(26)22-10-13-3-5-15(21)6-4-13/h3-9,11-12H,10H2,1-2H3,(H,22,26)(H,23,24,25)
InChIKeyHLSHPEQQAAIUCY-UHFFFAOYSA-N
MW382.40 g/mol
LogP3.31
Rot. Bonds7

About 2-(3,4-dimethoxyanilino)-N-[(4-fluorophenyl)methyl]pyrimidine-5-carboxamide

2-(3,4-dimethoxyanilino)-N-[(4-fluorophenyl)methyl]pyrimidine-5-carboxamide (PubChem CID 109257218) has the molecular formula C20H19FN4O3 and a molecular weight of 382.40 g/mol. Its IUPAC name is 2-(3,4-dimethoxyanilino)-N-[(4-fluorophenyl)methyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(3,4-dimethoxyanilino)-N-[(4-fluorophenyl)methyl]pyrimidine-5-carboxamide
PubChem CID109257218
Molecular FormulaC20H19FN4O3
Molecular Weight382.40 g/mol
Exact Mass382.14
IUPAC Name2-(3,4-dimethoxyanilino)-N-[(4-fluorophenyl)methyl]pyrimidine-5-carboxamide
SMILESCOc1ccc(Nc2ncc(C(=O)NCc3ccc(F)cc3)cn2)cc1OC
InChIInChI=1S/C20H19FN4O3/c1-27-17-8-7-16(9-18(17)28-2)25-20-23-11-14(12-24-20)19(26)22-10-13-3-5-15(21)6-4-13/h3-9,11-12H,10H2,1-2H3,(H,22,26)(H,23,24,25)
InChIKeyHLSHPEQQAAIUCY-UHFFFAOYSA-N
XLogP3.31
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109257227
N-[(3,4-dimethoxyphenyl)methyl]-2-(3,5-dimethylanilino)pyrimidine-5-carboxamide
CID 109261506
2-(4-fluoroanilino)-N-[(2-methoxyphenyl)methyl]pyrimidine-5-carboxamide
CID 109257829
2-[(3,4-dimethoxyphenyl)methylamino]-N-(4-fluorophenyl)pyrimidine-5-carboxamide
CID 109261551
6-(3,4-dimethoxyanilino)-N-[(4-fluorophenyl)methyl]pyrimidine-4-carboxamide
CID 109348458
N-(3,4-dimethoxyphenyl)-2-(4-ethylanilino)pyrimidine-5-carboxamide
CID 109267530
2-[(3,4-dimethoxyphenyl)methylamino]-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide
CID 109259114
N-[(3,4-dimethoxyphenyl)methyl]-4-(4-fluoroanilino)pyridine-2-carboxamide
CID 109215529
2-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(4-fluorophenyl)pyrimidine-5-carboxamide
CID 109261372
N-(3,4-dimethoxyphenyl)-3-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]benzamide
CID 50826559
N-[(3,4-dimethoxyphenyl)methyl]-2-(2-methylpropylamino)pyrimidine-5-carboxamide
CID 109248678
2-[(3,4-dimethoxyphenyl)methylamino]-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide
CID 109258829

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyanilino)-N-[(4-fluorophenyl)methyl]pyrimidine-5-carboxamide?
The IUPAC name of 2-(3,4-dimethoxyanilino)-N-[(4-fluorophenyl)methyl]pyrimidine-5-carboxamide (CID 109257218) is 2-(3,4-dimethoxyanilino)-N-[(4-fluorophenyl)methyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(3,4-dimethoxyanilino)-N-[(4-fluorophenyl)methyl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-(3,4-dimethoxyanilino)-N-[(4-fluorophenyl)methyl]pyrimidine-5-carboxamide is COc1ccc(Nc2ncc(C(=O)NCc3ccc(F)cc3)cn2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyanilino)-N-[(4-fluorophenyl)methyl]pyrimidine-5-carboxamide?
The InChIKey is HLSHPEQQAAIUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O3/c1-27-17-8-7-16(9-18(17)28-2)25-20-23-11-14(12-24-20)19(26)22-10-13-3-5-15(21)6-4-13/h3-9,11-12H,10H2,1-2H3,(H,22,26)(H,23,24,25).
What are the key properties of 2-(3,4-dimethoxyanilino)-N-[(4-fluorophenyl)methyl]pyrimidine-5-carboxamide?
2-(3,4-dimethoxyanilino)-N-[(4-fluorophenyl)methyl]pyrimidine-5-carboxamide has a molecular weight of 382.40 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyanilino)-N-[(4-fluorophenyl)methyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 109257218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).