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

C15H14ClN3O2 — CID 87814928

IUPACmethyl (E)-3-[2-amino-4-chloro-6-(4-methylphenyl)pyrimidin-5-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1c(Cl)nc(N)nc1-c1ccc(C)cc1
InChIInChI=1S/C15H14ClN3O2/c1-9-3-5-10(6-4-9)13-11(7-8-12(20)21-2)14(16)19-15(17)18-13/h3-8H,1-2H3,(H2,17,18,19)/b8-7+
InChIKeyRYUWMDFIWSEIDQ-BQYQJAHWSA-N
MW303.75 g/mol
LogP2.87
Rot. Bonds3

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

methyl (E)-3-[2-amino-4-chloro-6-(4-methylphenyl)pyrimidin-5-yl]prop-2-enoate (PubChem CID 87814928) has the molecular formula C15H14ClN3O2 and a molecular weight of 303.75 g/mol. Its IUPAC name is methyl (E)-3-[2-amino-4-chloro-6-(4-methylphenyl)pyrimidin-5-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[2-amino-4-chloro-6-(4-methylphenyl)pyrimidin-5-yl]prop-2-enoate
PubChem CID87814928
Molecular FormulaC15H14ClN3O2
Molecular Weight303.75 g/mol
Exact Mass303.08
IUPAC Namemethyl (E)-3-[2-amino-4-chloro-6-(4-methylphenyl)pyrimidin-5-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1c(Cl)nc(N)nc1-c1ccc(C)cc1
InChIInChI=1S/C15H14ClN3O2/c1-9-3-5-10(6-4-9)13-11(7-8-12(20)21-2)14(16)19-15(17)18-13/h3-8H,1-2H3,(H2,17,18,19)/b8-7+
InChIKeyRYUWMDFIWSEIDQ-BQYQJAHWSA-N
XLogP2.87
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 52.87
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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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[2-amino-4-chloro-6-(4-methylphenyl)pyrimidin-5-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[2-amino-4-chloro-6-(4-methylphenyl)pyrimidin-5-yl]prop-2-enoate (CID 87814928) is methyl (E)-3-[2-amino-4-chloro-6-(4-methylphenyl)pyrimidin-5-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[2-amino-4-chloro-6-(4-methylphenyl)pyrimidin-5-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[2-amino-4-chloro-6-(4-methylphenyl)pyrimidin-5-yl]prop-2-enoate is COC(=O)/C=C/c1c(Cl)nc(N)nc1-c1ccc(C)cc1.
What is the InChIKey of methyl (E)-3-[2-amino-4-chloro-6-(4-methylphenyl)pyrimidin-5-yl]prop-2-enoate?
The InChIKey is RYUWMDFIWSEIDQ-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H14ClN3O2/c1-9-3-5-10(6-4-9)13-11(7-8-12(20)21-2)14(16)19-15(17)18-13/h3-8H,1-2H3,(H2,17,18,19)/b8-7+.
What are the key properties of methyl (E)-3-[2-amino-4-chloro-6-(4-methylphenyl)pyrimidin-5-yl]prop-2-enoate?
methyl (E)-3-[2-amino-4-chloro-6-(4-methylphenyl)pyrimidin-5-yl]prop-2-enoate has a molecular weight of 303.75 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[2-amino-4-chloro-6-(4-methylphenyl)pyrimidin-5-yl]prop-2-enoate is sourced from PubChem (CID 87814928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).