ethyl 4-(pyridin-4-ylmethylamino)-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate

C20H17F3N4O2 — CID 46102809

IUPACethyl 4-(pyridin-4-ylmethylamino)-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccc(C(F)(F)F)cc2)nc1NCc1ccncc1
InChIInChI=1S/C20H17F3N4O2/c1-2-29-19(28)16-12-26-17(14-3-5-15(6-4-14)20(21,22)23)27-18(16)25-11-13-7-9-24-10-8-13/h3-10,12H,2,11H2,1H3,(H,25,26,27)
InChIKeyGDCVGFCQOLIONS-UHFFFAOYSA-N
MW402.38 g/mol
LogP4.35
Rot. Bonds6

About ethyl 4-(pyridin-4-ylmethylamino)-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate

ethyl 4-(pyridin-4-ylmethylamino)-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate (PubChem CID 46102809) has the molecular formula C20H17F3N4O2 and a molecular weight of 402.38 g/mol. Its IUPAC name is ethyl 4-(pyridin-4-ylmethylamino)-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(pyridin-4-ylmethylamino)-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate
PubChem CID46102809
Molecular FormulaC20H17F3N4O2
Molecular Weight402.38 g/mol
Exact Mass402.13
IUPAC Nameethyl 4-(pyridin-4-ylmethylamino)-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccc(C(F)(F)F)cc2)nc1NCc1ccncc1
InChIInChI=1S/C20H17F3N4O2/c1-2-29-19(28)16-12-26-17(14-3-5-15(6-4-14)20(21,22)23)27-18(16)25-11-13-7-9-24-10-8-13/h3-10,12H,2,11H2,1H3,(H,25,26,27)
InChIKeyGDCVGFCQOLIONS-UHFFFAOYSA-N
XLogP4.35
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.38
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(6-{(S)-3-methyl-1-[2-(4-trifluoromethyl-phenyl)-pyrimidin-5-yl]-butylamino}-pyridine-3-carbonyl)-amino]-propionic acid
CID 57388936
Ethyl 4-(dimethylamino)-2-phenyl-5-pyrimidinecarboxylate
CID 755175
Ethyl 4-amino-2-phenylpyrimidine-5-carboxylate
CID 2843656
ethyl 2-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate
CID 9955762
ethyl 2-methyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate
CID 15658053
2-Ethyl-4-{[2''-(1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-amino}-pyrimidine-5-carboxylic acid ethyl ester
CID 15658054
ethyl 2-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate
CID 15658055
ethyl 2-pentyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate
CID 15658056
ethyl 2-(2-methoxyethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate
CID 15658057
Ethyl 3-[[2-pyridin-3-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propanoate
CID 78243729
Ethyl 2-(3,5-dimethylpyrazol-1-yl)-4-(phenethylamino)pyrimidine-5-carboxylate
CID 663159
Ethyl 4-morpholin-4-yl-2-phenylpyrimidine-5-carboxylate
CID 796077

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(pyridin-4-ylmethylamino)-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(pyridin-4-ylmethylamino)-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate (CID 46102809) is ethyl 4-(pyridin-4-ylmethylamino)-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(pyridin-4-ylmethylamino)-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(pyridin-4-ylmethylamino)-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(-c2ccc(C(F)(F)F)cc2)nc1NCc1ccncc1.
What is the InChIKey of ethyl 4-(pyridin-4-ylmethylamino)-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate?
The InChIKey is GDCVGFCQOLIONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O2/c1-2-29-19(28)16-12-26-17(14-3-5-15(6-4-14)20(21,22)23)27-18(16)25-11-13-7-9-24-10-8-13/h3-10,12H,2,11H2,1H3,(H,25,26,27).
What are the key properties of ethyl 4-(pyridin-4-ylmethylamino)-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate?
ethyl 4-(pyridin-4-ylmethylamino)-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate has a molecular weight of 402.38 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(pyridin-4-ylmethylamino)-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate is sourced from PubChem (CID 46102809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).