methyl 5-chloro-2-(4-chloro-3-fluorophenyl)-6-[methyl-(3-methyl-2-pyridinyl)amino]pyrimidine-4-carboxylate

C19H15Cl2FN4O2 — CID 67496591

IUPACmethyl 5-chloro-2-(4-chloro-3-fluorophenyl)-6-[methyl-(3-methyl-2-pyridinyl)amino]pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(Cl)c(F)c2)nc(N(C)c2ncccc2C)c1Cl
InChIInChI=1S/C19H15Cl2FN4O2/c1-10-5-4-8-23-17(10)26(2)18-14(21)15(19(27)28-3)24-16(25-18)11-6-7-12(20)13(22)9-11/h4-9H,1-3H3
InChIKeyZZUBOADTJHKCIC-UHFFFAOYSA-N
MW421.26 g/mol
LogP4.85
Rot. Bonds4

About methyl 5-chloro-2-(4-chloro-3-fluorophenyl)-6-[methyl-(3-methyl-2-pyridinyl)amino]pyrimidine-4-carboxylate

methyl 5-chloro-2-(4-chloro-3-fluorophenyl)-6-[methyl-(3-methyl-2-pyridinyl)amino]pyrimidine-4-carboxylate (PubChem CID 67496591) has the molecular formula C19H15Cl2FN4O2 and a molecular weight of 421.26 g/mol. Its IUPAC name is methyl 5-chloro-2-(4-chloro-3-fluorophenyl)-6-[methyl-(3-methyl-2-pyridinyl)amino]pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-2-(4-chloro-3-fluorophenyl)-6-[methyl-(3-methyl-2-pyridinyl)amino]pyrimidine-4-carboxylate
PubChem CID67496591
Molecular FormulaC19H15Cl2FN4O2
Molecular Weight421.26 g/mol
Exact Mass420.06
IUPAC Namemethyl 5-chloro-2-(4-chloro-3-fluorophenyl)-6-[methyl-(3-methyl-2-pyridinyl)amino]pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(Cl)c(F)c2)nc(N(C)c2ncccc2C)c1Cl
InChIInChI=1S/C19H15Cl2FN4O2/c1-10-5-4-8-23-17(10)26(2)18-14(21)15(19(27)28-3)24-16(25-18)11-6-7-12(20)13(22)9-11/h4-9H,1-3H3
InChIKeyZZUBOADTJHKCIC-UHFFFAOYSA-N
XLogP4.85
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.26
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[[4-[1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-oxo-4-pyridinyl]pyrimidin-2-yl]amino]pyridine-2-carboxylate
CID 84973113
5-Chloro-2-(4-chlorophenyl)pyrimidine-4-carboxylic acid
CID 82168577
Methyl 6-((4-fluorobenzyl)(methyl)amino)pyrimidine-4-carboxylate
CID 172055312
Methyl 6-(((6-fluoropyridin-3-yl)methyl)(methyl)amino)pyrimidine-4-carboxylate
CID 172055314
Methyl 2-chloro-6-(((6-fluoropyridin-3-yl)methyl)amino)pyrimidine-4-carboxylate
CID 172055317
Methyl 2-chloro-6-(((6-fluoropyridin-3-yl)methyl)(methyl)amino)pyrimidine-4-carboxylate
CID 172055327
Methyl 2-phenylpyrimidine-4-carboxylate
CID 71282619
(1-Benzyl-5-chloro-3-methylpyrazol-4-yl)methyl 2-methylpyrimidine-4-carboxylate
CID 71887778
Methyl 6-amino-5-chloro-2-(2-fluoro-6-methyl-3-pyridinyl)pyrimidine-4-carboxylate
CID 44471812
Methyl 4-[[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]amino]pyridine-2-carboxylate
CID 53372591
Methyl 5-chloro-2-cyclopropyl-6-[(3-fluorophenyl)methyl-methylamino]pyrimidine-4-carboxylate
CID 58220573
Methyl 5-chloro-2-cyclopropyl-6-[(2-fluorophenyl)methyl-methylamino]pyrimidine-4-carboxylate
CID 58220632

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-(4-chloro-3-fluorophenyl)-6-[methyl-(3-methyl-2-pyridinyl)amino]pyrimidine-4-carboxylate?
The IUPAC name of methyl 5-chloro-2-(4-chloro-3-fluorophenyl)-6-[methyl-(3-methyl-2-pyridinyl)amino]pyrimidine-4-carboxylate (CID 67496591) is methyl 5-chloro-2-(4-chloro-3-fluorophenyl)-6-[methyl-(3-methyl-2-pyridinyl)amino]pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 5-chloro-2-(4-chloro-3-fluorophenyl)-6-[methyl-(3-methyl-2-pyridinyl)amino]pyrimidine-4-carboxylate?
The canonical SMILES for methyl 5-chloro-2-(4-chloro-3-fluorophenyl)-6-[methyl-(3-methyl-2-pyridinyl)amino]pyrimidine-4-carboxylate is COC(=O)c1nc(-c2ccc(Cl)c(F)c2)nc(N(C)c2ncccc2C)c1Cl.
What is the InChIKey of methyl 5-chloro-2-(4-chloro-3-fluorophenyl)-6-[methyl-(3-methyl-2-pyridinyl)amino]pyrimidine-4-carboxylate?
The InChIKey is ZZUBOADTJHKCIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2FN4O2/c1-10-5-4-8-23-17(10)26(2)18-14(21)15(19(27)28-3)24-16(25-18)11-6-7-12(20)13(22)9-11/h4-9H,1-3H3.
What are the key properties of methyl 5-chloro-2-(4-chloro-3-fluorophenyl)-6-[methyl-(3-methyl-2-pyridinyl)amino]pyrimidine-4-carboxylate?
methyl 5-chloro-2-(4-chloro-3-fluorophenyl)-6-[methyl-(3-methyl-2-pyridinyl)amino]pyrimidine-4-carboxylate has a molecular weight of 421.26 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-(4-chloro-3-fluorophenyl)-6-[methyl-(3-methyl-2-pyridinyl)amino]pyrimidine-4-carboxylate is sourced from PubChem (CID 67496591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).