ethyl 2-[(4-fluorophenyl)methylamino]-4-[(4-methoxyphenyl)methylamino]pyrimidine-5-carboxylate

C22H23FN4O3 — CID 178100051

IUPACethyl 2-[(4-fluorophenyl)methylamino]-4-[(4-methoxyphenyl)methylamino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NCc2ccc(F)cc2)nc1NCc1ccc(OC)cc1
InChIInChI=1S/C22H23FN4O3/c1-3-30-21(28)19-14-26-22(25-13-15-4-8-17(23)9-5-15)27-20(19)24-12-16-6-10-18(29-2)11-7-16/h4-11,14H,3,12-13H2,1-2H3,(H2,24,25,26,27)
InChIKeyDHLTYPXPKRPZEY-UHFFFAOYSA-N
MW410.45 g/mol
LogP4.03
Rot. Bonds9

About ethyl 2-[(4-fluorophenyl)methylamino]-4-[(4-methoxyphenyl)methylamino]pyrimidine-5-carboxylate

ethyl 2-[(4-fluorophenyl)methylamino]-4-[(4-methoxyphenyl)methylamino]pyrimidine-5-carboxylate (PubChem CID 178100051) has the molecular formula C22H23FN4O3 and a molecular weight of 410.45 g/mol. Its IUPAC name is ethyl 2-[(4-fluorophenyl)methylamino]-4-[(4-methoxyphenyl)methylamino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-fluorophenyl)methylamino]-4-[(4-methoxyphenyl)methylamino]pyrimidine-5-carboxylate
PubChem CID178100051
Molecular FormulaC22H23FN4O3
Molecular Weight410.45 g/mol
Exact Mass410.18
IUPAC Nameethyl 2-[(4-fluorophenyl)methylamino]-4-[(4-methoxyphenyl)methylamino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NCc2ccc(F)cc2)nc1NCc1ccc(OC)cc1
InChIInChI=1S/C22H23FN4O3/c1-3-30-21(28)19-14-26-22(25-13-15-4-8-17(23)9-5-15)27-20(19)24-12-16-6-10-18(29-2)11-7-16/h4-11,14H,3,12-13H2,1-2H3,(H2,24,25,26,27)
InChIKeyDHLTYPXPKRPZEY-UHFFFAOYSA-N
XLogP4.03
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethane;ethyl 5-fluoro-2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate
CID 143010924
ethyl 2-(butylamino)-4-[(6-methoxy-3-pyridinyl)methylamino]pyrimidine-5-carboxylate
CID 178100274
ethyl 4-(4-fluorophenyl)-6-(4-methoxyphenyl)pyridine-3-carboxylate
CID 132851457
ethyl 2-[(3-methoxyphenyl)methylamino]-4-methylpyrimidine-5-carboxylate
CID 20855185
ethyl 2-(benzylamino)-4-methylpyrimidine-5-carboxylate
CID 667203
ethyl 2-[(4-methoxyphenyl)methylamino]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 3919771
2-ethoxy-4-[(4-methoxyphenyl)methylamino]pyrimidine-5-carboxylic acid
CID 178100025
ethyl 2-methylsulfanyl-4-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylate
CID 139270537
ethyl 4-methyl-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylate
CID 83178980
ethyl 4-methyl-2-[(6-methyl-3-pyridinyl)methylamino]pyrimidine-5-carboxylate
CID 83179210
ethyl 5-chloro-6-[(4-methoxyphenyl)methylamino]pyrimidine-4-carboxylate
CID 78358134
ethyl 6-bromo-7-methoxy-4-[(4-methoxyphenyl)methylamino]quinoline-3-carboxylate
CID 151694094

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-fluorophenyl)methylamino]-4-[(4-methoxyphenyl)methylamino]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[(4-fluorophenyl)methylamino]-4-[(4-methoxyphenyl)methylamino]pyrimidine-5-carboxylate (CID 178100051) is ethyl 2-[(4-fluorophenyl)methylamino]-4-[(4-methoxyphenyl)methylamino]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[(4-fluorophenyl)methylamino]-4-[(4-methoxyphenyl)methylamino]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[(4-fluorophenyl)methylamino]-4-[(4-methoxyphenyl)methylamino]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(NCc2ccc(F)cc2)nc1NCc1ccc(OC)cc1.
What is the InChIKey of ethyl 2-[(4-fluorophenyl)methylamino]-4-[(4-methoxyphenyl)methylamino]pyrimidine-5-carboxylate?
The InChIKey is DHLTYPXPKRPZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O3/c1-3-30-21(28)19-14-26-22(25-13-15-4-8-17(23)9-5-15)27-20(19)24-12-16-6-10-18(29-2)11-7-16/h4-11,14H,3,12-13H2,1-2H3,(H2,24,25,26,27).
What are the key properties of ethyl 2-[(4-fluorophenyl)methylamino]-4-[(4-methoxyphenyl)methylamino]pyrimidine-5-carboxylate?
ethyl 2-[(4-fluorophenyl)methylamino]-4-[(4-methoxyphenyl)methylamino]pyrimidine-5-carboxylate has a molecular weight of 410.45 g/mol, XLogP of 4.03, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-fluorophenyl)methylamino]-4-[(4-methoxyphenyl)methylamino]pyrimidine-5-carboxylate is sourced from PubChem (CID 178100051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).