ethyl 4-(benzylamino)-2-phenylpyrimidine-5-carboxylate

C20H19N3O2 — CID 673361

IUPACethyl 4-(benzylamino)-2-phenylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccccc2)nc1NCc1ccccc1
InChIInChI=1S/C20H19N3O2/c1-2-25-20(24)17-14-22-18(16-11-7-4-8-12-16)23-19(17)21-13-15-9-5-3-6-10-15/h3-12,14H,2,13H2,1H3,(H,21,22,23)
InChIKeyCNDOADIUFVAYBP-UHFFFAOYSA-N
MW333.39 g/mol
LogP3.93
Rot. Bonds6

About ethyl 4-(benzylamino)-2-phenylpyrimidine-5-carboxylate

ethyl 4-(benzylamino)-2-phenylpyrimidine-5-carboxylate (PubChem CID 673361) has the molecular formula C20H19N3O2 and a molecular weight of 333.39 g/mol. Its IUPAC name is ethyl 4-(benzylamino)-2-phenylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(benzylamino)-2-phenylpyrimidine-5-carboxylate
PubChem CID673361
Molecular FormulaC20H19N3O2
Molecular Weight333.39 g/mol
Exact Mass333.15
IUPAC Nameethyl 4-(benzylamino)-2-phenylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccccc2)nc1NCc1ccccc1
InChIInChI=1S/C20H19N3O2/c1-2-25-20(24)17-14-22-18(16-11-7-4-8-12-16)23-19(17)21-13-15-9-5-3-6-10-15/h3-12,14H,2,13H2,1H3,(H,21,22,23)
InChIKeyCNDOADIUFVAYBP-UHFFFAOYSA-N
XLogP3.93
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(benzylamino)-2-phenylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(benzylamino)-2-phenylpyrimidine-5-carboxylate (CID 673361) is ethyl 4-(benzylamino)-2-phenylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(benzylamino)-2-phenylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(benzylamino)-2-phenylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(-c2ccccc2)nc1NCc1ccccc1.
What is the InChIKey of ethyl 4-(benzylamino)-2-phenylpyrimidine-5-carboxylate?
The InChIKey is CNDOADIUFVAYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2/c1-2-25-20(24)17-14-22-18(16-11-7-4-8-12-16)23-19(17)21-13-15-9-5-3-6-10-15/h3-12,14H,2,13H2,1H3,(H,21,22,23).
What are the key properties of ethyl 4-(benzylamino)-2-phenylpyrimidine-5-carboxylate?
ethyl 4-(benzylamino)-2-phenylpyrimidine-5-carboxylate has a molecular weight of 333.39 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(benzylamino)-2-phenylpyrimidine-5-carboxylate is sourced from PubChem (CID 673361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).