methyl 3-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-methylsulfanylpyrimidin-5-yl]prop-2-enoate

C17H18ClN3O3S — CID 67549951

IUPACmethyl 3-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-methylsulfanylpyrimidin-5-yl]prop-2-enoate
SMILESCOC(=O)C=Cc1cnc(SC)nc1NCc1ccc(OC)c(Cl)c1
InChIInChI=1S/C17H18ClN3O3S/c1-23-14-6-4-11(8-13(14)18)9-19-16-12(5-7-15(22)24-2)10-20-17(21-16)25-3/h4-8,10H,9H2,1-3H3,(H,19,20,21)
InChIKeyTZOUTXOUXGWETN-UHFFFAOYSA-N
MW379.87 g/mol
LogP3.66
Rot. Bonds7

About methyl 3-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-methylsulfanylpyrimidin-5-yl]prop-2-enoate

methyl 3-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-methylsulfanylpyrimidin-5-yl]prop-2-enoate (PubChem CID 67549951) has the molecular formula C17H18ClN3O3S and a molecular weight of 379.87 g/mol. Its IUPAC name is methyl 3-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-methylsulfanylpyrimidin-5-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-methylsulfanylpyrimidin-5-yl]prop-2-enoate
PubChem CID67549951
Molecular FormulaC17H18ClN3O3S
Molecular Weight379.87 g/mol
Exact Mass379.08
IUPAC Namemethyl 3-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-methylsulfanylpyrimidin-5-yl]prop-2-enoate
SMILESCOC(=O)C=Cc1cnc(SC)nc1NCc1ccc(OC)c(Cl)c1
InChIInChI=1S/C17H18ClN3O3S/c1-23-14-6-4-11(8-13(14)18)9-19-16-12(5-7-15(22)24-2)10-20-17(21-16)25-3/h4-8,10H,9H2,1-3H3,(H,19,20,21)
InChIKeyTZOUTXOUXGWETN-UHFFFAOYSA-N
XLogP3.66
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.87
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-methylsulfanylpyrimidin-5-yl]-2-methoxyacetaldehyde
CID 174453788
methyl (E)-3-[4-[(2-hydroxy-2-methylpropyl)amino]-2-methylsulfanylpyrimidin-5-yl]prop-2-enoate
CID 150644989
6-chloro-2-[(3-chloro-4-methoxyphenyl)methylamino]pyridine-3-carboxylic acid
CID 22025904
ethyl 6-chloro-2-[(3-chloro-4-methoxyphenyl)methylamino]pyridine-3-carboxylate
CID 22025937
methyl (E)-3-[3-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate
CID 91684816
ethyl 4-[[5-chloro-6-(hydroxymethyl)-3-pyridinyl]methylamino]-2-methylsulfanylpyrimidine-5-carboxylate
CID 118313610
N-[(3-chloro-4-methoxyphenyl)methyl]-6-methylpyridin-2-amine
CID 133378421
ethyl 6-chloro-4-[(3-chloro-4-methoxyphenyl)methylamino]quinazoline-2-carboxylate
CID 18796701
5-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-2-methoxyaniline
CID 65022123
3-chloro-1-N-[(3-chloro-4-methoxyphenyl)methyl]-2-N,2-N-dimethylbenzene-1,2-diamine
CID 65021658
6-bromo-2-chloro-4-[(3-chloro-4-methoxyphenyl)methylamino]quinoline-3-carboxylic acid
CID 18518416
4-[6-chloro-4-[(3-chloro-4-methoxyphenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]butanoic acid
CID 18378875

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-methylsulfanylpyrimidin-5-yl]prop-2-enoate?
The IUPAC name of methyl 3-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-methylsulfanylpyrimidin-5-yl]prop-2-enoate (CID 67549951) is methyl 3-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-methylsulfanylpyrimidin-5-yl]prop-2-enoate.
What is the SMILES notation for methyl 3-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-methylsulfanylpyrimidin-5-yl]prop-2-enoate?
The canonical SMILES for methyl 3-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-methylsulfanylpyrimidin-5-yl]prop-2-enoate is COC(=O)C=Cc1cnc(SC)nc1NCc1ccc(OC)c(Cl)c1.
What is the InChIKey of methyl 3-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-methylsulfanylpyrimidin-5-yl]prop-2-enoate?
The InChIKey is TZOUTXOUXGWETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O3S/c1-23-14-6-4-11(8-13(14)18)9-19-16-12(5-7-15(22)24-2)10-20-17(21-16)25-3/h4-8,10H,9H2,1-3H3,(H,19,20,21).
What are the key properties of methyl 3-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-methylsulfanylpyrimidin-5-yl]prop-2-enoate?
methyl 3-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-methylsulfanylpyrimidin-5-yl]prop-2-enoate has a molecular weight of 379.87 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-methylsulfanylpyrimidin-5-yl]prop-2-enoate is sourced from PubChem (CID 67549951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).