ethyl (E)-3-(4-amino-2-chloro-6-methoxypyrimidin-5-yl)prop-2-enoate

C10H12ClN3O3 — CID 170707726

IUPACethyl (E)-3-(4-amino-2-chloro-6-methoxypyrimidin-5-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1c(N)nc(Cl)nc1OC
InChIInChI=1S/C10H12ClN3O3/c1-3-17-7(15)5-4-6-8(12)13-10(11)14-9(6)16-2/h4-5H,3H2,1-2H3,(H2,12,13,14)/b5-4+
InChIKeyHKOWNVCSHKGHQE-SNAWJCMRSA-N
MW257.68 g/mol
LogP1.30
Rot. Bonds4

About ethyl (E)-3-(4-amino-2-chloro-6-methoxypyrimidin-5-yl)prop-2-enoate

ethyl (E)-3-(4-amino-2-chloro-6-methoxypyrimidin-5-yl)prop-2-enoate (PubChem CID 170707726) has the molecular formula C10H12ClN3O3 and a molecular weight of 257.68 g/mol. Its IUPAC name is ethyl (E)-3-(4-amino-2-chloro-6-methoxypyrimidin-5-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(4-amino-2-chloro-6-methoxypyrimidin-5-yl)prop-2-enoate
PubChem CID170707726
Molecular FormulaC10H12ClN3O3
Molecular Weight257.68 g/mol
Exact Mass257.06
IUPAC Nameethyl (E)-3-(4-amino-2-chloro-6-methoxypyrimidin-5-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1c(N)nc(Cl)nc1OC
InChIInChI=1S/C10H12ClN3O3/c1-3-17-7(15)5-4-6-8(12)13-10(11)14-9(6)16-2/h4-5H,3H2,1-2H3,(H2,12,13,14)/b5-4+
InChIKeyHKOWNVCSHKGHQE-SNAWJCMRSA-N
XLogP1.30
TPSA87.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.68
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-(4-amino-2,6-dimethylpyrimidin-5-yl)prop-2-enoate
CID 12795374
cyclohexane;ethyl (E)-3-(2,4-diamino-6-methylpyrimidin-5-yl)prop-2-enoate
CID 143641813
ethyl 3-(2,6-dimethoxy-3-pyridinyl)prop-2-enoate
CID 169480678
ethyl (E)-3-(2-amino-4-methoxypyrimidin-5-yl)prop-2-enoate
CID 164908029
ethyl (Z)-3-(2-methoxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)prop-2-enoate
CID 54600285
3-chloro-6-methoxypyrazin-2-amine;ethyl (E)-3-(3-amino-5-methoxypyrazin-2-yl)prop-2-enoate
CID 157496465
5-chloro-2-methylpyrimidin-4-amine;ethyl (E)-3-(4-amino-2-methylpyrimidin-5-yl)prop-2-enoate
CID 157224103
ethyl (E)-3-[4-chloro-2-methyl-6-(trideuteriomethylamino)pyrimidin-5-yl]prop-2-enoate
CID 165386585
ethyl (E)-3-(2,6-dimethoxyphenyl)prop-2-enoate
CID 15183932
ethyl 3-(2,6-dimethoxyphenyl)prop-2-enoate
CID 53401866
ethyl (E)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoate
CID 11608661
ethyl (E)-3-(3-amino-6-chloro-4-methyl-2-pyridinyl)prop-2-enoate
CID 167350889

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(4-amino-2-chloro-6-methoxypyrimidin-5-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(4-amino-2-chloro-6-methoxypyrimidin-5-yl)prop-2-enoate (CID 170707726) is ethyl (E)-3-(4-amino-2-chloro-6-methoxypyrimidin-5-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(4-amino-2-chloro-6-methoxypyrimidin-5-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(4-amino-2-chloro-6-methoxypyrimidin-5-yl)prop-2-enoate is CCOC(=O)/C=C/c1c(N)nc(Cl)nc1OC.
What is the InChIKey of ethyl (E)-3-(4-amino-2-chloro-6-methoxypyrimidin-5-yl)prop-2-enoate?
The InChIKey is HKOWNVCSHKGHQE-SNAWJCMRSA-N. The full InChI is InChI=1S/C10H12ClN3O3/c1-3-17-7(15)5-4-6-8(12)13-10(11)14-9(6)16-2/h4-5H,3H2,1-2H3,(H2,12,13,14)/b5-4+.
What are the key properties of ethyl (E)-3-(4-amino-2-chloro-6-methoxypyrimidin-5-yl)prop-2-enoate?
ethyl (E)-3-(4-amino-2-chloro-6-methoxypyrimidin-5-yl)prop-2-enoate has a molecular weight of 257.68 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(4-amino-2-chloro-6-methoxypyrimidin-5-yl)prop-2-enoate is sourced from PubChem (CID 170707726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).