ethyl 4-[2-hydroxy-N-(pyridin-2-ylmethyl)anilino]-2-phenylpyrimidine-5-carboxylate

C25H22N4O3 — CID 108773752

IUPACethyl 4-[2-hydroxy-N-(pyridin-2-ylmethyl)anilino]-2-phenylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccccc2)nc1N(Cc1ccccn1)c1ccccc1O
InChIInChI=1S/C25H22N4O3/c1-2-32-25(31)20-16-27-23(18-10-4-3-5-11-18)28-24(20)29(17-19-12-8-9-15-26-19)21-13-6-7-14-22(21)30/h3-16,30H,2,17H2,1H3
InChIKeyVDSGRDIPGGRZTL-UHFFFAOYSA-N
MW426.48 g/mol
LogP4.76
Rot. Bonds7

About ethyl 4-[2-hydroxy-N-(pyridin-2-ylmethyl)anilino]-2-phenylpyrimidine-5-carboxylate

ethyl 4-[2-hydroxy-N-(pyridin-2-ylmethyl)anilino]-2-phenylpyrimidine-5-carboxylate (PubChem CID 108773752) has the molecular formula C25H22N4O3 and a molecular weight of 426.48 g/mol. Its IUPAC name is ethyl 4-[2-hydroxy-N-(pyridin-2-ylmethyl)anilino]-2-phenylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-hydroxy-N-(pyridin-2-ylmethyl)anilino]-2-phenylpyrimidine-5-carboxylate
PubChem CID108773752
Molecular FormulaC25H22N4O3
Molecular Weight426.48 g/mol
Exact Mass426.17
IUPAC Nameethyl 4-[2-hydroxy-N-(pyridin-2-ylmethyl)anilino]-2-phenylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccccc2)nc1N(Cc1ccccn1)c1ccccc1O
InChIInChI=1S/C25H22N4O3/c1-2-32-25(31)20-16-27-23(18-10-4-3-5-11-18)28-24(20)29(17-19-12-8-9-15-26-19)21-13-6-7-14-22(21)30/h3-16,30H,2,17H2,1H3
InChIKeyVDSGRDIPGGRZTL-UHFFFAOYSA-N
XLogP4.76
TPSA88.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-[2-hydroxy-N-(pyridin-2-ylmethyl)anilino]-2-methylpyrimidine-5-carboxylate
CID 108773733
ethyl 4-[2-hydroxy-N-(pyridin-2-ylmethyl)anilino]-2-methylsulfanylpyrimidine-5-carboxylate
CID 108773745
ethyl 4-(N-amino-2-methylanilino)-2-phenylpyrimidine-5-carboxylate
CID 70560867
ethyl 2-(4-aminophenyl)-4-(dimethylamino)pyrimidine-5-carboxylate
CID 59517572
ethyl 2-phenyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 3522145
ethyl 4-(2,5-dihydropyrrol-1-yl)-2-phenylpyrimidine-5-carboxylate
CID 59517593
ethyl 4-chloro-2-(pyridin-2-ylmethyl)pyrimidine-5-carboxylate
CID 114213761
prop-2-ynyl 4-(dimethylamino)-2-phenylpyrimidine-5-carboxylate
CID 59517613
ethyl 4-ethyl-2-(pyridin-2-ylmethyl)pyrimidine-5-carboxylate
CID 102972840
ethyl 4-(2-aminoanilino)-2-phenylpyrimidine-5-carboxylate
CID 20554387
ethyl 2-phenyl-4-thiomorpholin-4-ylpyrimidine-5-carboxylate
CID 1474606
ethyl 4-(dimethylamino)-2-(3-methoxyphenyl)pyrimidine-5-carboxylate
CID 59517799

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-hydroxy-N-(pyridin-2-ylmethyl)anilino]-2-phenylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[2-hydroxy-N-(pyridin-2-ylmethyl)anilino]-2-phenylpyrimidine-5-carboxylate (CID 108773752) is ethyl 4-[2-hydroxy-N-(pyridin-2-ylmethyl)anilino]-2-phenylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[2-hydroxy-N-(pyridin-2-ylmethyl)anilino]-2-phenylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[2-hydroxy-N-(pyridin-2-ylmethyl)anilino]-2-phenylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(-c2ccccc2)nc1N(Cc1ccccn1)c1ccccc1O.
What is the InChIKey of ethyl 4-[2-hydroxy-N-(pyridin-2-ylmethyl)anilino]-2-phenylpyrimidine-5-carboxylate?
The InChIKey is VDSGRDIPGGRZTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O3/c1-2-32-25(31)20-16-27-23(18-10-4-3-5-11-18)28-24(20)29(17-19-12-8-9-15-26-19)21-13-6-7-14-22(21)30/h3-16,30H,2,17H2,1H3.
What are the key properties of ethyl 4-[2-hydroxy-N-(pyridin-2-ylmethyl)anilino]-2-phenylpyrimidine-5-carboxylate?
ethyl 4-[2-hydroxy-N-(pyridin-2-ylmethyl)anilino]-2-phenylpyrimidine-5-carboxylate has a molecular weight of 426.48 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-hydroxy-N-(pyridin-2-ylmethyl)anilino]-2-phenylpyrimidine-5-carboxylate is sourced from PubChem (CID 108773752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).