methyl 3-(4-amino-2-chloropyrimidin-5-yl)prop-2-enoate

C8H8ClN3O2 — CID 169478827

IUPACmethyl 3-(4-amino-2-chloropyrimidin-5-yl)prop-2-enoate
SMILESCOC(=O)C=Cc1cnc(Cl)nc1N
InChIInChI=1S/C8H8ClN3O2/c1-14-6(13)3-2-5-4-11-8(9)12-7(5)10/h2-4H,1H3,(H2,10,11,12)
InChIKeyUWWRAEQFSLDEHA-UHFFFAOYSA-N
MW213.62 g/mol
LogP0.90
Rot. Bonds2

About methyl 3-(4-amino-2-chloropyrimidin-5-yl)prop-2-enoate

methyl 3-(4-amino-2-chloropyrimidin-5-yl)prop-2-enoate (PubChem CID 169478827) has the molecular formula C8H8ClN3O2 and a molecular weight of 213.62 g/mol. Its IUPAC name is methyl 3-(4-amino-2-chloropyrimidin-5-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(4-amino-2-chloropyrimidin-5-yl)prop-2-enoate
PubChem CID169478827
Molecular FormulaC8H8ClN3O2
Molecular Weight213.62 g/mol
Exact Mass213.03
IUPAC Namemethyl 3-(4-amino-2-chloropyrimidin-5-yl)prop-2-enoate
SMILESCOC(=O)C=Cc1cnc(Cl)nc1N
InChIInChI=1S/C8H8ClN3O2/c1-14-6(13)3-2-5-4-11-8(9)12-7(5)10/h2-4H,1H3,(H2,10,11,12)
InChIKeyUWWRAEQFSLDEHA-UHFFFAOYSA-N
XLogP0.90
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.62
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-(4-amino-2-chloropyrimidin-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

methyl 3-(2-chloro-4-methylpyrimidin-5-yl)prop-2-enoate
CID 169478723
5-chloro-2-methylpyrimidin-4-amine;ethyl (E)-3-(4-amino-2-methylpyrimidin-5-yl)prop-2-enoate
CID 157224103
2-chloro-5-[(E)-2-ethoxyethenyl]pyrimidin-4-amine
CID 11287109
2-chloro-5-[3-(methylamino)prop-1-enyl]pyrimidin-4-amine
CID 169473384
methyl 3-(5-chloro-2-methoxy-3-pyridinyl)prop-2-enoate
CID 169479054
methyl 3-(6-amino-2-oxo-1H-pyrimidin-5-yl)prop-2-enoate
CID 141076496
methyl 3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enoate
CID 169479802
5-(3-aminoprop-1-enyl)-2-chloropyrimidin-4-amine
CID 169463378
methyl 3-(2,3-dichloro-4-pyridinyl)prop-2-enoate
CID 169479779
methyl (Z)-3-(2-chloro-3-pyridinyl)prop-2-enoate
CID 139622680
methyl 3-(2-amino-4-chlorophenyl)prop-2-enoate
CID 54391756
2-chloro-5-(4-chlorobut-1-enyl)pyrimidin-4-amine
CID 170498928

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-amino-2-chloropyrimidin-5-yl)prop-2-enoate?
The IUPAC name of methyl 3-(4-amino-2-chloropyrimidin-5-yl)prop-2-enoate (CID 169478827) is methyl 3-(4-amino-2-chloropyrimidin-5-yl)prop-2-enoate.
What is the SMILES notation for methyl 3-(4-amino-2-chloropyrimidin-5-yl)prop-2-enoate?
The canonical SMILES for methyl 3-(4-amino-2-chloropyrimidin-5-yl)prop-2-enoate is COC(=O)C=Cc1cnc(Cl)nc1N.
What is the InChIKey of methyl 3-(4-amino-2-chloropyrimidin-5-yl)prop-2-enoate?
The InChIKey is UWWRAEQFSLDEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClN3O2/c1-14-6(13)3-2-5-4-11-8(9)12-7(5)10/h2-4H,1H3,(H2,10,11,12).
What are the key properties of methyl 3-(4-amino-2-chloropyrimidin-5-yl)prop-2-enoate?
methyl 3-(4-amino-2-chloropyrimidin-5-yl)prop-2-enoate has a molecular weight of 213.62 g/mol, XLogP of 0.90, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-amino-2-chloropyrimidin-5-yl)prop-2-enoate is sourced from PubChem (CID 169478827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).