ethyl (E)-3-[4-chloro-2-methyl-6-(trideuteriomethylamino)pyrimidin-5-yl]prop-2-enoate

C11H14ClN3O2 — CID 165386585

IUPACethyl (E)-3-[4-chloro-2-methyl-6-(trideuteriomethylamino)pyrimidin-5-yl]prop-2-enoate
SMILES[2H]C([2H])([2H])Nc1nc(C)nc(Cl)c1/C=C/C(=O)OCC
InChIInChI=1S/C11H14ClN3O2/c1-4-17-9(16)6-5-8-10(12)14-7(2)15-11(8)13-3/h5-6H,4H2,1-3H3,(H,13,14,15)/b6-5+/i3D3
InChIKeyQRHPFRLEEYQXNX-ZMCCERGKSA-N
MW258.72 g/mol
LogP2.06
Rot. Bonds5

About ethyl (E)-3-[4-chloro-2-methyl-6-(trideuteriomethylamino)pyrimidin-5-yl]prop-2-enoate

ethyl (E)-3-[4-chloro-2-methyl-6-(trideuteriomethylamino)pyrimidin-5-yl]prop-2-enoate (PubChem CID 165386585) has the molecular formula C11H14ClN3O2 and a molecular weight of 258.72 g/mol. Its IUPAC name is ethyl (E)-3-[4-chloro-2-methyl-6-(trideuteriomethylamino)pyrimidin-5-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-chloro-2-methyl-6-(trideuteriomethylamino)pyrimidin-5-yl]prop-2-enoate
PubChem CID165386585
Molecular FormulaC11H14ClN3O2
Molecular Weight258.72 g/mol
Exact Mass258.10
IUPAC Nameethyl (E)-3-[4-chloro-2-methyl-6-(trideuteriomethylamino)pyrimidin-5-yl]prop-2-enoate
SMILES[2H]C([2H])([2H])Nc1nc(C)nc(Cl)c1/C=C/C(=O)OCC
InChIInChI=1S/C11H14ClN3O2/c1-4-17-9(16)6-5-8-10(12)14-7(2)15-11(8)13-3/h5-6H,4H2,1-3H3,(H,13,14,15)/b6-5+/i3D3
InChIKeyQRHPFRLEEYQXNX-ZMCCERGKSA-N
XLogP2.06
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.72
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (E)-3-[4-chloro-2-methyl-6-(trideuteriomethylamino)pyrimidin-5-yl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (E)-3-(4-amino-2,6-dimethylpyrimidin-5-yl)prop-2-enoate
CID 12795374
ethyl (E)-3-(4-amino-2-chloro-6-methoxypyrimidin-5-yl)prop-2-enoate
CID 170707726
ethyl (E)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoate
CID 11608661
ethyl 3-(3-chloro-2-pyridinyl)prop-2-enoate
CID 58678578
ethyl 3-(3,5-dibromo-4-pyridinyl)prop-2-enoate
CID 68764811
ethyl (E)-3-(2-chloro-6-methylphenyl)prop-2-enoate
CID 91755247
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
cyclohexane;ethyl (E)-3-(2,4-diamino-6-methylpyrimidin-5-yl)prop-2-enoate
CID 143641813
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
ethyl (E)-3-(3-amino-6-chloro-4-methyl-2-pyridinyl)prop-2-enoate
CID 167350889
ethyl 3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 67314943

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-chloro-2-methyl-6-(trideuteriomethylamino)pyrimidin-5-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-chloro-2-methyl-6-(trideuteriomethylamino)pyrimidin-5-yl]prop-2-enoate (CID 165386585) is ethyl (E)-3-[4-chloro-2-methyl-6-(trideuteriomethylamino)pyrimidin-5-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-chloro-2-methyl-6-(trideuteriomethylamino)pyrimidin-5-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-chloro-2-methyl-6-(trideuteriomethylamino)pyrimidin-5-yl]prop-2-enoate is [2H]C([2H])([2H])Nc1nc(C)nc(Cl)c1/C=C/C(=O)OCC.
What is the InChIKey of ethyl (E)-3-[4-chloro-2-methyl-6-(trideuteriomethylamino)pyrimidin-5-yl]prop-2-enoate?
The InChIKey is QRHPFRLEEYQXNX-ZMCCERGKSA-N. The full InChI is InChI=1S/C11H14ClN3O2/c1-4-17-9(16)6-5-8-10(12)14-7(2)15-11(8)13-3/h5-6H,4H2,1-3H3,(H,13,14,15)/b6-5+/i3D3.
What are the key properties of ethyl (E)-3-[4-chloro-2-methyl-6-(trideuteriomethylamino)pyrimidin-5-yl]prop-2-enoate?
ethyl (E)-3-[4-chloro-2-methyl-6-(trideuteriomethylamino)pyrimidin-5-yl]prop-2-enoate has a molecular weight of 258.72 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-chloro-2-methyl-6-(trideuteriomethylamino)pyrimidin-5-yl]prop-2-enoate is sourced from PubChem (CID 165386585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).