(3-aminophenyl)methyl 2-phenylpyrimidine-5-carboxylate

C18H15N3O2 — CID 174549802

IUPAC(3-aminophenyl)methyl 2-phenylpyrimidine-5-carboxylate
SMILESNc1cccc(COC(=O)c2cnc(-c3ccccc3)nc2)c1
InChIInChI=1S/C18H15N3O2/c19-16-8-4-5-13(9-16)12-23-18(22)15-10-20-17(21-11-15)14-6-2-1-3-7-14/h1-11H,12,19H2
InChIKeyWALLYOXQVVCXKC-UHFFFAOYSA-N
MW305.34 g/mol
LogP3.08
Rot. Bonds4

About (3-aminophenyl)methyl 2-phenylpyrimidine-5-carboxylate

(3-aminophenyl)methyl 2-phenylpyrimidine-5-carboxylate (PubChem CID 174549802) has the molecular formula C18H15N3O2 and a molecular weight of 305.34 g/mol. Its IUPAC name is (3-aminophenyl)methyl 2-phenylpyrimidine-5-carboxylate.

Molecular Properties

Compound Name(3-aminophenyl)methyl 2-phenylpyrimidine-5-carboxylate
PubChem CID174549802
Molecular FormulaC18H15N3O2
Molecular Weight305.34 g/mol
Exact Mass305.12
IUPAC Name(3-aminophenyl)methyl 2-phenylpyrimidine-5-carboxylate
SMILESNc1cccc(COC(=O)c2cnc(-c3ccccc3)nc2)c1
InChIInChI=1S/C18H15N3O2/c19-16-8-4-5-13(9-16)12-23-18(22)15-10-20-17(21-11-15)14-6-2-1-3-7-14/h1-11H,12,19H2
InChIKeyWALLYOXQVVCXKC-UHFFFAOYSA-N
XLogP3.08
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

benzyl 3-aminobenzoate;methanol
CID 142867139
pyridin-3-ylmethyl 3-aminobenzoate
CID 61321631
(3-bromophenyl)methyl 3-aminobenzoate
CID 60665536
dibenzyl pyridine-3,5-dicarboxylate
CID 71230133
(3-aminophenyl)methyl (2S)-2-amino-3-phenylpropanoate
CID 57184101
benzyl benzoate
CID 2345
[3-(trifluoromethyl)phenyl]methyl 3-aminobenzoate
CID 60665378
(3-aminophenyl)methyl thiophene-2-carboxylate
CID 175305802
benzyl 2-bromo-1H-pyrrolo[3,2-b]pyridine-6-carboxylate
CID 141347115
(4-phenylphenyl)methyl 6-chloropyridine-3-carboxylate
CID 18225999
benzyl 3,5-dimethylbenzoate
CID 54359872
benzyl 3-hydroxybenzoate
CID 11736317

Frequently Asked Questions

What is the IUPAC name of (3-aminophenyl)methyl 2-phenylpyrimidine-5-carboxylate?
The IUPAC name of (3-aminophenyl)methyl 2-phenylpyrimidine-5-carboxylate (CID 174549802) is (3-aminophenyl)methyl 2-phenylpyrimidine-5-carboxylate.
What is the SMILES notation for (3-aminophenyl)methyl 2-phenylpyrimidine-5-carboxylate?
The canonical SMILES for (3-aminophenyl)methyl 2-phenylpyrimidine-5-carboxylate is Nc1cccc(COC(=O)c2cnc(-c3ccccc3)nc2)c1.
What is the InChIKey of (3-aminophenyl)methyl 2-phenylpyrimidine-5-carboxylate?
The InChIKey is WALLYOXQVVCXKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O2/c19-16-8-4-5-13(9-16)12-23-18(22)15-10-20-17(21-11-15)14-6-2-1-3-7-14/h1-11H,12,19H2.
What are the key properties of (3-aminophenyl)methyl 2-phenylpyrimidine-5-carboxylate?
(3-aminophenyl)methyl 2-phenylpyrimidine-5-carboxylate has a molecular weight of 305.34 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminophenyl)methyl 2-phenylpyrimidine-5-carboxylate is sourced from PubChem (CID 174549802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).