ethyl (E)-3-(4-amino-2,6-dimethylpyrimidin-5-yl)prop-2-enoate

C11H15N3O2 — CID 12795374

IUPACethyl (E)-3-(4-amino-2,6-dimethylpyrimidin-5-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1c(C)nc(C)nc1N
InChIInChI=1S/C11H15N3O2/c1-4-16-10(15)6-5-9-7(2)13-8(3)14-11(9)12/h5-6H,4H2,1-3H3,(H2,12,13,14)/b6-5+
InChIKeyNQDVHZSANWTLTE-AATRIKPKSA-N
MW221.26 g/mol
LogP1.25
Rot. Bonds3

About ethyl (E)-3-(4-amino-2,6-dimethylpyrimidin-5-yl)prop-2-enoate

ethyl (E)-3-(4-amino-2,6-dimethylpyrimidin-5-yl)prop-2-enoate (PubChem CID 12795374) has the molecular formula C11H15N3O2 and a molecular weight of 221.26 g/mol. Its IUPAC name is ethyl (E)-3-(4-amino-2,6-dimethylpyrimidin-5-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(4-amino-2,6-dimethylpyrimidin-5-yl)prop-2-enoate
PubChem CID12795374
Molecular FormulaC11H15N3O2
Molecular Weight221.26 g/mol
Exact Mass221.12
IUPAC Nameethyl (E)-3-(4-amino-2,6-dimethylpyrimidin-5-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1c(C)nc(C)nc1N
InChIInChI=1S/C11H15N3O2/c1-4-16-10(15)6-5-9-7(2)13-8(3)14-11(9)12/h5-6H,4H2,1-3H3,(H2,12,13,14)/b6-5+
InChIKeyNQDVHZSANWTLTE-AATRIKPKSA-N
XLogP1.25
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.25
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

cyclohexane;ethyl (E)-3-(2,4-diamino-6-methylpyrimidin-5-yl)prop-2-enoate
CID 143641813
ethyl (E)-3-(4-amino-2-chloro-6-methoxypyrimidin-5-yl)prop-2-enoate
CID 170707726
ethyl 3-(5,6-diamino-2-methyl-3-pyridinyl)prop-2-enoate
CID 169480433
ethyl (E)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoate
CID 11608661
ethyl 3-(2,3,5,6-tetrafluorophenyl)prop-2-enoate
CID 169480514
ethyl 3-(3,5-dibromo-4-pyridinyl)prop-2-enoate
CID 68764811
methyl 3-[2-amino-4-(ethylamino)-6-methylpyrimidin-5-yl]prop-2-enoate
CID 123886095
ethyl 3-(2,6-difluoro-4-methoxyphenyl)prop-2-enoate
CID 76571776
ethyl (E)-3-[4-chloro-2-methyl-6-(trideuteriomethylamino)pyrimidin-5-yl]prop-2-enoate
CID 165386585
5-chloro-2-methylpyrimidin-4-amine;ethyl (E)-3-(4-amino-2-methylpyrimidin-5-yl)prop-2-enoate
CID 157224103
ethyl (Z)-3-(2,3,5,6-tetrafluoro-4-methylphenyl)prop-2-enoate
CID 59021300
ethyl 3-(2,3,6-trifluorophenyl)prop-2-enoate
CID 169480214

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(4-amino-2,6-dimethylpyrimidin-5-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(4-amino-2,6-dimethylpyrimidin-5-yl)prop-2-enoate (CID 12795374) is ethyl (E)-3-(4-amino-2,6-dimethylpyrimidin-5-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(4-amino-2,6-dimethylpyrimidin-5-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(4-amino-2,6-dimethylpyrimidin-5-yl)prop-2-enoate is CCOC(=O)/C=C/c1c(C)nc(C)nc1N.
What is the InChIKey of ethyl (E)-3-(4-amino-2,6-dimethylpyrimidin-5-yl)prop-2-enoate?
The InChIKey is NQDVHZSANWTLTE-AATRIKPKSA-N. The full InChI is InChI=1S/C11H15N3O2/c1-4-16-10(15)6-5-9-7(2)13-8(3)14-11(9)12/h5-6H,4H2,1-3H3,(H2,12,13,14)/b6-5+.
What are the key properties of ethyl (E)-3-(4-amino-2,6-dimethylpyrimidin-5-yl)prop-2-enoate?
ethyl (E)-3-(4-amino-2,6-dimethylpyrimidin-5-yl)prop-2-enoate has a molecular weight of 221.26 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(4-amino-2,6-dimethylpyrimidin-5-yl)prop-2-enoate is sourced from PubChem (CID 12795374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).