ethyl 4-[(2-fluoropyrimidin-4-yl)amino]-2-phenylpyrimidine-5-carboxylate

C17H14FN5O2 — CID 58617463

IUPACethyl 4-[(2-fluoropyrimidin-4-yl)amino]-2-phenylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccccc2)nc1Nc1ccnc(F)n1
InChIInChI=1S/C17H14FN5O2/c1-2-25-16(24)12-10-20-14(11-6-4-3-5-7-11)23-15(12)21-13-8-9-19-17(18)22-13/h3-10H,2H2,1H3,(H,19,20,21,22,23)
InChIKeyDSURDLAEAJWFRQ-UHFFFAOYSA-N
MW339.33 g/mol
LogP2.99
Rot. Bonds5

About ethyl 4-[(2-fluoropyrimidin-4-yl)amino]-2-phenylpyrimidine-5-carboxylate

ethyl 4-[(2-fluoropyrimidin-4-yl)amino]-2-phenylpyrimidine-5-carboxylate (PubChem CID 58617463) has the molecular formula C17H14FN5O2 and a molecular weight of 339.33 g/mol. Its IUPAC name is ethyl 4-[(2-fluoropyrimidin-4-yl)amino]-2-phenylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2-fluoropyrimidin-4-yl)amino]-2-phenylpyrimidine-5-carboxylate
PubChem CID58617463
Molecular FormulaC17H14FN5O2
Molecular Weight339.33 g/mol
Exact Mass339.11
IUPAC Nameethyl 4-[(2-fluoropyrimidin-4-yl)amino]-2-phenylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccccc2)nc1Nc1ccnc(F)n1
InChIInChI=1S/C17H14FN5O2/c1-2-25-16(24)12-10-20-14(11-6-4-3-5-7-11)23-15(12)21-13-8-9-19-17(18)22-13/h3-10H,2H2,1H3,(H,19,20,21,22,23)
InChIKeyDSURDLAEAJWFRQ-UHFFFAOYSA-N
XLogP2.99
TPSA89.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.33
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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
2-methyl-N-(5-phenyl-2-pyridinyl)pyrimidine-5-carboxamide
CID 129240165
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
ethyl 2-(4-fluorophenyl)-4-(3-methyl-2,5-dioxo-2H-pyrrol-1(5H)-ylamino)pyrimidine-5-carboxylate
CID 44289452
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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-fluoropyrimidin-4-yl)amino]-2-phenylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[(2-fluoropyrimidin-4-yl)amino]-2-phenylpyrimidine-5-carboxylate (CID 58617463) is ethyl 4-[(2-fluoropyrimidin-4-yl)amino]-2-phenylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[(2-fluoropyrimidin-4-yl)amino]-2-phenylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[(2-fluoropyrimidin-4-yl)amino]-2-phenylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(-c2ccccc2)nc1Nc1ccnc(F)n1.
What is the InChIKey of ethyl 4-[(2-fluoropyrimidin-4-yl)amino]-2-phenylpyrimidine-5-carboxylate?
The InChIKey is DSURDLAEAJWFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN5O2/c1-2-25-16(24)12-10-20-14(11-6-4-3-5-7-11)23-15(12)21-13-8-9-19-17(18)22-13/h3-10H,2H2,1H3,(H,19,20,21,22,23).
What are the key properties of ethyl 4-[(2-fluoropyrimidin-4-yl)amino]-2-phenylpyrimidine-5-carboxylate?
ethyl 4-[(2-fluoropyrimidin-4-yl)amino]-2-phenylpyrimidine-5-carboxylate has a molecular weight of 339.33 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-fluoropyrimidin-4-yl)amino]-2-phenylpyrimidine-5-carboxylate is sourced from PubChem (CID 58617463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).