methyl 4-[(3-chlorophenyl)methylamino]pyrimidine-5-carboxylate

C13H12ClN3O2 — CID 114214358

IUPACmethyl 4-[(3-chlorophenyl)methylamino]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cncnc1NCc1cccc(Cl)c1
InChIInChI=1S/C13H12ClN3O2/c1-19-13(18)11-7-15-8-17-12(11)16-6-9-3-2-4-10(14)5-9/h2-5,7-8H,6H2,1H3,(H,15,16,17)
InChIKeyZPYBVCNHSRZLSE-UHFFFAOYSA-N
MW277.71 g/mol
LogP2.53
Rot. Bonds4

About methyl 4-[(3-chlorophenyl)methylamino]pyrimidine-5-carboxylate

methyl 4-[(3-chlorophenyl)methylamino]pyrimidine-5-carboxylate (PubChem CID 114214358) has the molecular formula C13H12ClN3O2 and a molecular weight of 277.71 g/mol. Its IUPAC name is methyl 4-[(3-chlorophenyl)methylamino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(3-chlorophenyl)methylamino]pyrimidine-5-carboxylate
PubChem CID114214358
Molecular FormulaC13H12ClN3O2
Molecular Weight277.71 g/mol
Exact Mass277.06
IUPAC Namemethyl 4-[(3-chlorophenyl)methylamino]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cncnc1NCc1cccc(Cl)c1
InChIInChI=1S/C13H12ClN3O2/c1-19-13(18)11-7-15-8-17-12(11)16-6-9-3-2-4-10(14)5-9/h2-5,7-8H,6H2,1H3,(H,15,16,17)
InChIKeyZPYBVCNHSRZLSE-UHFFFAOYSA-N
XLogP2.53
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.71
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-N-[(3-chlorophenyl)methyl]pyrimidin-4-amine
CID 66341926
methyl 4-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]pyrimidine-5-carboxylate
CID 119040538
methyl 4-[(3-chlorophenyl)methylamino]-7-methyl-1,8-naphthyridine-3-carboxylate
CID 53131998
ethyl 4-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methylamino]pyrimidine-5-carboxylate
CID 108775811
N-[(3-chlorophenyl)methyl]-2-methoxyacetamide
CID 60636717
4-[(3-chlorophenyl)methylamino]quinazoline-8-carboxamide
CID 66763665
methyl 3-[[(6-amino-5-chloropyrimidin-4-yl)amino]methyl]benzoate
CID 71092931
4-N-[(3-chlorophenyl)methyl]-6-N,5-diethylpyrimidine-4,6-diamine
CID 80833431
disodium;2-[(3-chlorophenyl)methylamino]-4-oxidopyrimidine-5-carboxylate
CID 140677685
methyl 3-[[[4-(3-chloroanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]amino]methyl]benzoate;hydrochloride
CID 19610621
methyl 5-[[4-[(3-chlorophenyl)methylamino]-5-methylpyrimidin-2-yl]amino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 155572786
5-iodo-N-[[3-(methoxymethyl)phenyl]methyl]pyrimidin-4-amine
CID 66342329

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-chlorophenyl)methylamino]pyrimidine-5-carboxylate?
The IUPAC name of methyl 4-[(3-chlorophenyl)methylamino]pyrimidine-5-carboxylate (CID 114214358) is methyl 4-[(3-chlorophenyl)methylamino]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-[(3-chlorophenyl)methylamino]pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-[(3-chlorophenyl)methylamino]pyrimidine-5-carboxylate is COC(=O)c1cncnc1NCc1cccc(Cl)c1.
What is the InChIKey of methyl 4-[(3-chlorophenyl)methylamino]pyrimidine-5-carboxylate?
The InChIKey is ZPYBVCNHSRZLSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O2/c1-19-13(18)11-7-15-8-17-12(11)16-6-9-3-2-4-10(14)5-9/h2-5,7-8H,6H2,1H3,(H,15,16,17).
What are the key properties of methyl 4-[(3-chlorophenyl)methylamino]pyrimidine-5-carboxylate?
methyl 4-[(3-chlorophenyl)methylamino]pyrimidine-5-carboxylate has a molecular weight of 277.71 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-chlorophenyl)methylamino]pyrimidine-5-carboxylate is sourced from PubChem (CID 114214358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).