methyl 2-chloro-6-[(2,4-difluorophenyl)methylamino]pyrimidine-4-carboxylate

C13H10ClF2N3O2 — CID 89350854

IUPACmethyl 2-chloro-6-[(2,4-difluorophenyl)methylamino]pyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(NCc2ccc(F)cc2F)nc(Cl)n1
InChIInChI=1S/C13H10ClF2N3O2/c1-21-12(20)10-5-11(19-13(14)18-10)17-6-7-2-3-8(15)4-9(7)16/h2-5H,6H2,1H3,(H,17,18,19)
InChIKeyPHJNAWFSYKZUHO-UHFFFAOYSA-N
MW313.69 g/mol
LogP2.81
Rot. Bonds4

About methyl 2-chloro-6-[(2,4-difluorophenyl)methylamino]pyrimidine-4-carboxylate

methyl 2-chloro-6-[(2,4-difluorophenyl)methylamino]pyrimidine-4-carboxylate (PubChem CID 89350854) has the molecular formula C13H10ClF2N3O2 and a molecular weight of 313.69 g/mol. Its IUPAC name is methyl 2-chloro-6-[(2,4-difluorophenyl)methylamino]pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-chloro-6-[(2,4-difluorophenyl)methylamino]pyrimidine-4-carboxylate
PubChem CID89350854
Molecular FormulaC13H10ClF2N3O2
Molecular Weight313.69 g/mol
Exact Mass313.04
IUPAC Namemethyl 2-chloro-6-[(2,4-difluorophenyl)methylamino]pyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(NCc2ccc(F)cc2F)nc(Cl)n1
InChIInChI=1S/C13H10ClF2N3O2/c1-21-12(20)10-5-11(19-13(14)18-10)17-6-7-2-3-8(15)4-9(7)16/h2-5H,6H2,1H3,(H,17,18,19)
InChIKeyPHJNAWFSYKZUHO-UHFFFAOYSA-N
XLogP2.81
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.69
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 6-(benzylamino)-2-chloropyrimidine-4-carboxylate
CID 87563470
methyl 2-[(2,4-difluorophenyl)methylamino]-1,3-thiazole-4-carboxylate
CID 115424235
methyl 4-[(2,4-difluorophenyl)methylamino]pyrimidine-2-carboxylate
CID 66285457
methyl 4-[(2,4-difluorophenyl)methylamino]pyridine-2-carboxylate
CID 66285458
methyl 2-chloro-5-[(2,4-difluorophenyl)methylamino]benzoate
CID 43672668
6-chloro-N-[(2,4-difluorophenyl)methyl]pyrazin-2-amine
CID 62047650
methyl 2-[(2,4-difluorophenyl)methylamino]-4-fluoro-5-hydroxybenzoate
CID 58439731
methyl 2-amino-5-[(2,4-difluorophenyl)methylamino]benzoate
CID 62227778
ethyl 6-[(2,4-difluorophenyl)methylamino]pyridine-3-carboxylate
CID 62048016
ethyl N-[2-amino-6-[(2,4-difluorophenyl)methylamino]-3-pyridinyl]carbamate
CID 10426258
2-chloro-N-[(2,5-difluorophenyl)methyl]-6-(trifluoromethyl)pyrimidin-4-amine
CID 114562635
2-chloro-N-[(2,4-difluorophenyl)methyl]-5-methylpyrimidin-4-amine
CID 79073279

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-6-[(2,4-difluorophenyl)methylamino]pyrimidine-4-carboxylate?
The IUPAC name of methyl 2-chloro-6-[(2,4-difluorophenyl)methylamino]pyrimidine-4-carboxylate (CID 89350854) is methyl 2-chloro-6-[(2,4-difluorophenyl)methylamino]pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 2-chloro-6-[(2,4-difluorophenyl)methylamino]pyrimidine-4-carboxylate?
The canonical SMILES for methyl 2-chloro-6-[(2,4-difluorophenyl)methylamino]pyrimidine-4-carboxylate is COC(=O)c1cc(NCc2ccc(F)cc2F)nc(Cl)n1.
What is the InChIKey of methyl 2-chloro-6-[(2,4-difluorophenyl)methylamino]pyrimidine-4-carboxylate?
The InChIKey is PHJNAWFSYKZUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF2N3O2/c1-21-12(20)10-5-11(19-13(14)18-10)17-6-7-2-3-8(15)4-9(7)16/h2-5H,6H2,1H3,(H,17,18,19).
What are the key properties of methyl 2-chloro-6-[(2,4-difluorophenyl)methylamino]pyrimidine-4-carboxylate?
methyl 2-chloro-6-[(2,4-difluorophenyl)methylamino]pyrimidine-4-carboxylate has a molecular weight of 313.69 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-6-[(2,4-difluorophenyl)methylamino]pyrimidine-4-carboxylate is sourced from PubChem (CID 89350854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).