methyl 5-chloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)-6-(prop-2-enylamino)pyrimidine-4-carboxylate

C16H14Cl2FN3O3 — CID 67110467

IUPACmethyl 5-chloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)-6-(prop-2-enylamino)pyrimidine-4-carboxylate
SMILESC=CCNc1nc(-c2ccc(Cl)c(OC)c2F)nc(C(=O)OC)c1Cl
InChIInChI=1S/C16H14Cl2FN3O3/c1-4-7-20-15-10(18)12(16(23)25-3)21-14(22-15)8-5-6-9(17)13(24-2)11(8)19/h4-6H,1,7H2,2-3H3,(H,20,21,22)
InChIKeyPOCKCAAKRJERFF-UHFFFAOYSA-N
MW386.21 g/mol
LogP3.98
Rot. Bonds6

About methyl 5-chloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)-6-(prop-2-enylamino)pyrimidine-4-carboxylate

methyl 5-chloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)-6-(prop-2-enylamino)pyrimidine-4-carboxylate (PubChem CID 67110467) has the molecular formula C16H14Cl2FN3O3 and a molecular weight of 386.21 g/mol. Its IUPAC name is methyl 5-chloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)-6-(prop-2-enylamino)pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)-6-(prop-2-enylamino)pyrimidine-4-carboxylate
PubChem CID67110467
Molecular FormulaC16H14Cl2FN3O3
Molecular Weight386.21 g/mol
Exact Mass385.04
IUPAC Namemethyl 5-chloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)-6-(prop-2-enylamino)pyrimidine-4-carboxylate
SMILESC=CCNc1nc(-c2ccc(Cl)c(OC)c2F)nc(C(=O)OC)c1Cl
InChIInChI=1S/C16H14Cl2FN3O3/c1-4-7-20-15-10(18)12(16(23)25-3)21-14(22-15)8-5-6-9(17)13(24-2)11(8)19/h4-6H,1,7H2,2-3H3,(H,20,21,22)
InChIKeyPOCKCAAKRJERFF-UHFFFAOYSA-N
XLogP3.98
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.21
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-amino-5-bromo-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylate
CID 59432116
methyl 2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-ethenyl-6-[(2-nitrophenyl)methylamino]pyrimidine-4-carboxylate
CID 67496186
methyl 6-amino-2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-(1-fluoroethenyl)pyrimidine-4-carboxylate
CID 59432106
5,6-dichloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylic acid
CID 86664731
methyl 2-(4-chloro-2-fluoro-3-methoxyphenyl)-5,10-dihydrobenzo[g]pteridine-4-carboxylate
CID 67109467
methyl 2-(4-chloro-2-fluoro-3-methoxyphenyl)-6-methanethioyl-5-prop-1-enylpyrimidine-4-carboxylate
CID 123588478
4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)-5-fluoro-N-prop-2-enoxypyridine-2-carboxamide
CID 59471260
methyl 3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)-4-methylpyridine-2-carboxylate
CID 138549772
methyl 5-chloro-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate
CID 58220919
2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrido[2,3-d]pyrimidine-4-carboxylic acid;methyl 2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrido[2,3-d]pyrimidine-4-carboxylate
CID 160944574
methyl 6-azido-2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-[(Z)-prop-1-enyl]pyrimidine-4-carboxylate
CID 86668738
methyl 5-chloro-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]-6-[(3-methyl-2-pyridinyl)methylamino]pyrimidine-4-carboxylate
CID 67495906

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)-6-(prop-2-enylamino)pyrimidine-4-carboxylate?
The IUPAC name of methyl 5-chloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)-6-(prop-2-enylamino)pyrimidine-4-carboxylate (CID 67110467) is methyl 5-chloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)-6-(prop-2-enylamino)pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 5-chloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)-6-(prop-2-enylamino)pyrimidine-4-carboxylate?
The canonical SMILES for methyl 5-chloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)-6-(prop-2-enylamino)pyrimidine-4-carboxylate is C=CCNc1nc(-c2ccc(Cl)c(OC)c2F)nc(C(=O)OC)c1Cl.
What is the InChIKey of methyl 5-chloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)-6-(prop-2-enylamino)pyrimidine-4-carboxylate?
The InChIKey is POCKCAAKRJERFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2FN3O3/c1-4-7-20-15-10(18)12(16(23)25-3)21-14(22-15)8-5-6-9(17)13(24-2)11(8)19/h4-6H,1,7H2,2-3H3,(H,20,21,22).
What are the key properties of methyl 5-chloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)-6-(prop-2-enylamino)pyrimidine-4-carboxylate?
methyl 5-chloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)-6-(prop-2-enylamino)pyrimidine-4-carboxylate has a molecular weight of 386.21 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)-6-(prop-2-enylamino)pyrimidine-4-carboxylate is sourced from PubChem (CID 67110467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).