ethyl 4-[(2,3-difluorophenyl)methylamino]-2-pyridin-3-ylpyrimidine-5-carboxylate

C19H16F2N4O2 — CID 46102775

IUPACethyl 4-[(2,3-difluorophenyl)methylamino]-2-pyridin-3-ylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2cccnc2)nc1NCc1cccc(F)c1F
InChIInChI=1S/C19H16F2N4O2/c1-2-27-19(26)14-11-24-17(13-6-4-8-22-9-13)25-18(14)23-10-12-5-3-7-15(20)16(12)21/h3-9,11H,2,10H2,1H3,(H,23,24,25)
InChIKeyCLNOIRAZAOUTQH-UHFFFAOYSA-N
MW370.36 g/mol
LogP3.61
Rot. Bonds6

About ethyl 4-[(2,3-difluorophenyl)methylamino]-2-pyridin-3-ylpyrimidine-5-carboxylate

ethyl 4-[(2,3-difluorophenyl)methylamino]-2-pyridin-3-ylpyrimidine-5-carboxylate (PubChem CID 46102775) has the molecular formula C19H16F2N4O2 and a molecular weight of 370.36 g/mol. Its IUPAC name is ethyl 4-[(2,3-difluorophenyl)methylamino]-2-pyridin-3-ylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2,3-difluorophenyl)methylamino]-2-pyridin-3-ylpyrimidine-5-carboxylate
PubChem CID46102775
Molecular FormulaC19H16F2N4O2
Molecular Weight370.36 g/mol
Exact Mass370.12
IUPAC Nameethyl 4-[(2,3-difluorophenyl)methylamino]-2-pyridin-3-ylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2cccnc2)nc1NCc1cccc(F)c1F
InChIInChI=1S/C19H16F2N4O2/c1-2-27-19(26)14-11-24-17(13-6-4-8-22-9-13)25-18(14)23-10-12-5-3-7-15(20)16(12)21/h3-9,11H,2,10H2,1H3,(H,23,24,25)
InChIKeyCLNOIRAZAOUTQH-UHFFFAOYSA-N
XLogP3.61
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 4-(dimethylamino)-2-phenyl-5-pyrimidinecarboxylate
CID 755175
Ethyl 4-amino-2-phenylpyrimidine-5-carboxylate
CID 2843656
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
4-Amino-2-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methylthio]-5-pyrimidinecarboxylic acid ethyl ester
CID 1572935
4-Amino-2-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methylthio]-5-pyrimidinecarboxylic acid ethyl ester
CID 1628636
Ethyl 2-(3,5-dimethylpyrazol-1-yl)-4-(4-methylanilino)pyrimidine-5-carboxylate
CID 1891364
N-(2-methylpropyl)-4-(2-phenylethylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide
CID 45488742
Ethyl 4-(2,6-dimethylmorpholin-4-yl)-2-phenylpyrimidine-5-carboxylate
CID 2767637
Ethyl 4-(benzylamino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-5-carboxylate
CID 662954
Ethyl 2-(3,5-dimethylpyrazol-1-yl)-4-(1-phenylethylamino)pyrimidine-5-carboxylate
CID 663060

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2,3-difluorophenyl)methylamino]-2-pyridin-3-ylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[(2,3-difluorophenyl)methylamino]-2-pyridin-3-ylpyrimidine-5-carboxylate (CID 46102775) is ethyl 4-[(2,3-difluorophenyl)methylamino]-2-pyridin-3-ylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[(2,3-difluorophenyl)methylamino]-2-pyridin-3-ylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[(2,3-difluorophenyl)methylamino]-2-pyridin-3-ylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(-c2cccnc2)nc1NCc1cccc(F)c1F.
What is the InChIKey of ethyl 4-[(2,3-difluorophenyl)methylamino]-2-pyridin-3-ylpyrimidine-5-carboxylate?
The InChIKey is CLNOIRAZAOUTQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N4O2/c1-2-27-19(26)14-11-24-17(13-6-4-8-22-9-13)25-18(14)23-10-12-5-3-7-15(20)16(12)21/h3-9,11H,2,10H2,1H3,(H,23,24,25).
What are the key properties of ethyl 4-[(2,3-difluorophenyl)methylamino]-2-pyridin-3-ylpyrimidine-5-carboxylate?
ethyl 4-[(2,3-difluorophenyl)methylamino]-2-pyridin-3-ylpyrimidine-5-carboxylate has a molecular weight of 370.36 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2,3-difluorophenyl)methylamino]-2-pyridin-3-ylpyrimidine-5-carboxylate is sourced from PubChem (CID 46102775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).