benzyl 2-(2-aminopyrimidin-5-yl)prop-2-enoate

C14H13N3O2 — CID 174398024

IUPACbenzyl 2-(2-aminopyrimidin-5-yl)prop-2-enoate
SMILESC=C(C(=O)OCc1ccccc1)c1cnc(N)nc1
InChIInChI=1S/C14H13N3O2/c1-10(12-7-16-14(15)17-8-12)13(18)19-9-11-5-3-2-4-6-11/h2-8H,1,9H2,(H2,15,16,17)
InChIKeyZKCAUIPSBQLQGI-UHFFFAOYSA-N
MW255.28 g/mol
LogP1.82
Rot. Bonds4

About benzyl 2-(2-aminopyrimidin-5-yl)prop-2-enoate

benzyl 2-(2-aminopyrimidin-5-yl)prop-2-enoate (PubChem CID 174398024) has the molecular formula C14H13N3O2 and a molecular weight of 255.28 g/mol. Its IUPAC name is benzyl 2-(2-aminopyrimidin-5-yl)prop-2-enoate.

Molecular Properties

Compound Namebenzyl 2-(2-aminopyrimidin-5-yl)prop-2-enoate
PubChem CID174398024
Molecular FormulaC14H13N3O2
Molecular Weight255.28 g/mol
Exact Mass255.10
IUPAC Namebenzyl 2-(2-aminopyrimidin-5-yl)prop-2-enoate
SMILESC=C(C(=O)OCc1ccccc1)c1cnc(N)nc1
InChIInChI=1S/C14H13N3O2/c1-10(12-7-16-14(15)17-8-12)13(18)19-9-11-5-3-2-4-6-11/h2-8H,1,9H2,(H2,15,16,17)
InChIKeyZKCAUIPSBQLQGI-UHFFFAOYSA-N
XLogP1.82
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-trimethylsilylprop-2-enoate
CID 14946722
3-O-benzyl 1-O-ethyl 2-methylidenepropanedioate
CID 118947180
benzyl 2-methylprop-2-enoate;hydrofluoride
CID 161313656
5-phenylmethoxypyrimidin-2-amine
CID 20748397
benzyl benzoate
CID 2345
benzyl 2-triethylsilylprop-2-enoate
CID 139634273
benzyl 2-phenylprop-2-enoate;ethyl 2-(4-methylphenyl)prop-2-enoate;ethyl 2-phenylprop-2-enoate;methane;methyl 2-phenylprop-2-enoate
CID 160594780
benzyl 2-methylprop-2-enoate;butane
CID 174907722
2-oxo-2-[(4-phenylmethoxyphenyl)methoxy]acetic acid
CID 57045753
benzyl 2-methyl(113C)prop-2-enoate;benzyl 2-oxo(113C)propanoate
CID 161249019
dibenzyl pyridine-3,5-dicarboxylate
CID 71230133
benzyl 3-hydroxy-2-(triphenyl-λ5-phosphanylidene)but-3-enoate
CID 101206665

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(2-aminopyrimidin-5-yl)prop-2-enoate?
The IUPAC name of benzyl 2-(2-aminopyrimidin-5-yl)prop-2-enoate (CID 174398024) is benzyl 2-(2-aminopyrimidin-5-yl)prop-2-enoate.
What is the SMILES notation for benzyl 2-(2-aminopyrimidin-5-yl)prop-2-enoate?
The canonical SMILES for benzyl 2-(2-aminopyrimidin-5-yl)prop-2-enoate is C=C(C(=O)OCc1ccccc1)c1cnc(N)nc1.
What is the InChIKey of benzyl 2-(2-aminopyrimidin-5-yl)prop-2-enoate?
The InChIKey is ZKCAUIPSBQLQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2/c1-10(12-7-16-14(15)17-8-12)13(18)19-9-11-5-3-2-4-6-11/h2-8H,1,9H2,(H2,15,16,17).
What are the key properties of benzyl 2-(2-aminopyrimidin-5-yl)prop-2-enoate?
benzyl 2-(2-aminopyrimidin-5-yl)prop-2-enoate has a molecular weight of 255.28 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(2-aminopyrimidin-5-yl)prop-2-enoate is sourced from PubChem (CID 174398024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).