methyl 2,5-dichloro-6-[(4-fluorophenyl)methylamino]pyrimidine-4-carboxylate

C13H10Cl2FN3O2 — CID 87422205

IUPACmethyl 2,5-dichloro-6-[(4-fluorophenyl)methylamino]pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(Cl)nc(NCc2ccc(F)cc2)c1Cl
InChIInChI=1S/C13H10Cl2FN3O2/c1-21-12(20)10-9(14)11(19-13(15)18-10)17-6-7-2-4-8(16)5-3-7/h2-5H,6H2,1H3,(H,17,18,19)
InChIKeyOBPZUIZYWXUVLC-UHFFFAOYSA-N
MW330.15 g/mol
LogP3.32
Rot. Bonds4

About methyl 2,5-dichloro-6-[(4-fluorophenyl)methylamino]pyrimidine-4-carboxylate

methyl 2,5-dichloro-6-[(4-fluorophenyl)methylamino]pyrimidine-4-carboxylate (PubChem CID 87422205) has the molecular formula C13H10Cl2FN3O2 and a molecular weight of 330.15 g/mol. Its IUPAC name is methyl 2,5-dichloro-6-[(4-fluorophenyl)methylamino]pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2,5-dichloro-6-[(4-fluorophenyl)methylamino]pyrimidine-4-carboxylate
PubChem CID87422205
Molecular FormulaC13H10Cl2FN3O2
Molecular Weight330.15 g/mol
Exact Mass329.01
IUPAC Namemethyl 2,5-dichloro-6-[(4-fluorophenyl)methylamino]pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(Cl)nc(NCc2ccc(F)cc2)c1Cl
InChIInChI=1S/C13H10Cl2FN3O2/c1-21-12(20)10-9(14)11(19-13(15)18-10)17-6-7-2-4-8(16)5-3-7/h2-5H,6H2,1H3,(H,17,18,19)
InChIKeyOBPZUIZYWXUVLC-UHFFFAOYSA-N
XLogP3.32
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.15
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(4-fluorophenyl)methylamino]-5-methyl-1,3-thiazole-4-carboxylate
CID 113306639
2-[2,4-dichloro-6-[(4-methoxyphenyl)methylamino]pyrimidin-5-yl]acetic acid
CID 88922199
2-chloro-5-fluoro-N-[(4-fluorophenyl)methyl]pyrimidin-4-amine
CID 79081337
methyl 3-[(4-fluorophenyl)methylamino]pyridine-4-carboxylate
CID 83322074
methyl 4-[[[(4aE,7E)-2,7-dichloro-6,9-dihydrocycloocta[d]pyrimidin-4-yl]amino]methyl]benzoate
CID 142260549
2-chloro-N-[(4-fluorophenyl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 18460355
2-chloro-N-[(4-fluorophenyl)methyl]-5-nitropyrimidin-4-amine
CID 101423547
methyl 5-chloro-2-(3-fluoro-4-methoxyphenyl)-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate
CID 67094420
methyl 5-fluoro-2-[(4-fluorophenyl)methylamino]benzoate
CID 43735453
methyl 2-[(4-fluorophenyl)methyl]-5-methyl-1,3-thiazole-4-carboxylate
CID 113306531
ethyl 5-chloro-6-[(4-methoxyphenyl)methylamino]pyrimidine-4-carboxylate
CID 78358134
3-amino-6-chloro-N-(diaminomethylidene)-5-[(4-fluorophenyl)methylamino]pyrazine-2-carboxamide
CID 57394421

Frequently Asked Questions

What is the IUPAC name of methyl 2,5-dichloro-6-[(4-fluorophenyl)methylamino]pyrimidine-4-carboxylate?
The IUPAC name of methyl 2,5-dichloro-6-[(4-fluorophenyl)methylamino]pyrimidine-4-carboxylate (CID 87422205) is methyl 2,5-dichloro-6-[(4-fluorophenyl)methylamino]pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 2,5-dichloro-6-[(4-fluorophenyl)methylamino]pyrimidine-4-carboxylate?
The canonical SMILES for methyl 2,5-dichloro-6-[(4-fluorophenyl)methylamino]pyrimidine-4-carboxylate is COC(=O)c1nc(Cl)nc(NCc2ccc(F)cc2)c1Cl.
What is the InChIKey of methyl 2,5-dichloro-6-[(4-fluorophenyl)methylamino]pyrimidine-4-carboxylate?
The InChIKey is OBPZUIZYWXUVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2FN3O2/c1-21-12(20)10-9(14)11(19-13(15)18-10)17-6-7-2-4-8(16)5-3-7/h2-5H,6H2,1H3,(H,17,18,19).
What are the key properties of methyl 2,5-dichloro-6-[(4-fluorophenyl)methylamino]pyrimidine-4-carboxylate?
methyl 2,5-dichloro-6-[(4-fluorophenyl)methylamino]pyrimidine-4-carboxylate has a molecular weight of 330.15 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,5-dichloro-6-[(4-fluorophenyl)methylamino]pyrimidine-4-carboxylate is sourced from PubChem (CID 87422205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).