ethyl (E)-3-(4-amino-2-anilinopyrimidin-5-yl)prop-2-enoate

C15H16N4O2 — CID 18375025

IUPACethyl (E)-3-(4-amino-2-anilinopyrimidin-5-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1cnc(Nc2ccccc2)nc1N
InChIInChI=1S/C15H16N4O2/c1-2-21-13(20)9-8-11-10-17-15(19-14(11)16)18-12-6-4-3-5-7-12/h3-10H,2H2,1H3,(H3,16,17,18,19)/b9-8+
InChIKeyRXWVQRYZQDBJFA-CMDGGOBGSA-N
MW284.32 g/mol
LogP2.38
Rot. Bonds5

About ethyl (E)-3-(4-amino-2-anilinopyrimidin-5-yl)prop-2-enoate

ethyl (E)-3-(4-amino-2-anilinopyrimidin-5-yl)prop-2-enoate (PubChem CID 18375025) has the molecular formula C15H16N4O2 and a molecular weight of 284.32 g/mol. Its IUPAC name is ethyl (E)-3-(4-amino-2-anilinopyrimidin-5-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(4-amino-2-anilinopyrimidin-5-yl)prop-2-enoate
PubChem CID18375025
Molecular FormulaC15H16N4O2
Molecular Weight284.32 g/mol
Exact Mass284.13
IUPAC Nameethyl (E)-3-(4-amino-2-anilinopyrimidin-5-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1cnc(Nc2ccccc2)nc1N
InChIInChI=1S/C15H16N4O2/c1-2-21-13(20)9-8-11-10-17-15(19-14(11)16)18-12-6-4-3-5-7-12/h3-10H,2H2,1H3,(H3,16,17,18,19)/b9-8+
InChIKeyRXWVQRYZQDBJFA-CMDGGOBGSA-N
XLogP2.38
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-methylpyrimidin-4-amine;ethyl (E)-3-(4-amino-2-methylpyrimidin-5-yl)prop-2-enoate
CID 157224103
ethyl (E)-3-(2-anilino-1,3-thiazol-4-yl)prop-2-enoate
CID 15053530
ethyl (E)-3-(2-amino-4-methoxypyrimidin-5-yl)prop-2-enoate
CID 164908029
ethyl 3-(2-aminophenyl)prop-2-enoate;hydrochloride
CID 70254002
[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl (E)-but-2-enoate
CID 44595118
ethyl (E)-3-(3-methylisoquinolin-5-yl)prop-2-enoate
CID 82579894
ethyl (Z)-3-naphthalen-1-ylprop-2-enoate
CID 101030806
5-N-methyl-2-N-phenylpyrimidine-2,4,5-triamine
CID 175235509
(E)-3-[2-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]phenyl]prop-2-enoic acid
CID 22301101
ethyl 3-(5,6-diamino-2-methyl-3-pyridinyl)prop-2-enoate
CID 169480433
ethyl (E)-3-isoquinolin-3-ylprop-2-enoate
CID 67289613
ethyl 3-(2-iodophenyl)prop-2-enoate
CID 74333106

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(4-amino-2-anilinopyrimidin-5-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(4-amino-2-anilinopyrimidin-5-yl)prop-2-enoate (CID 18375025) is ethyl (E)-3-(4-amino-2-anilinopyrimidin-5-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(4-amino-2-anilinopyrimidin-5-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(4-amino-2-anilinopyrimidin-5-yl)prop-2-enoate is CCOC(=O)/C=C/c1cnc(Nc2ccccc2)nc1N.
What is the InChIKey of ethyl (E)-3-(4-amino-2-anilinopyrimidin-5-yl)prop-2-enoate?
The InChIKey is RXWVQRYZQDBJFA-CMDGGOBGSA-N. The full InChI is InChI=1S/C15H16N4O2/c1-2-21-13(20)9-8-11-10-17-15(19-14(11)16)18-12-6-4-3-5-7-12/h3-10H,2H2,1H3,(H3,16,17,18,19)/b9-8+.
What are the key properties of ethyl (E)-3-(4-amino-2-anilinopyrimidin-5-yl)prop-2-enoate?
ethyl (E)-3-(4-amino-2-anilinopyrimidin-5-yl)prop-2-enoate has a molecular weight of 284.32 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(4-amino-2-anilinopyrimidin-5-yl)prop-2-enoate is sourced from PubChem (CID 18375025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).