methyl 6-(benzylamino)-2-chloropyrimidine-4-carboxylate

C13H12ClN3O2 — CID 87563470

IUPACmethyl 6-(benzylamino)-2-chloropyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(NCc2ccccc2)nc(Cl)n1
InChIInChI=1S/C13H12ClN3O2/c1-19-12(18)10-7-11(17-13(14)16-10)15-8-9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H,15,16,17)
InChIKeyHRPUMHUNSIIAOA-UHFFFAOYSA-N
MW277.71 g/mol
LogP2.53
Rot. Bonds4

About methyl 6-(benzylamino)-2-chloropyrimidine-4-carboxylate

methyl 6-(benzylamino)-2-chloropyrimidine-4-carboxylate (PubChem CID 87563470) has the molecular formula C13H12ClN3O2 and a molecular weight of 277.71 g/mol. Its IUPAC name is methyl 6-(benzylamino)-2-chloropyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-(benzylamino)-2-chloropyrimidine-4-carboxylate
PubChem CID87563470
Molecular FormulaC13H12ClN3O2
Molecular Weight277.71 g/mol
Exact Mass277.06
IUPAC Namemethyl 6-(benzylamino)-2-chloropyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(NCc2ccccc2)nc(Cl)n1
InChIInChI=1S/C13H12ClN3O2/c1-19-12(18)10-7-11(17-13(14)16-10)15-8-9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H,15,16,17)
InChIKeyHRPUMHUNSIIAOA-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

methyl 2-(benzylamino)-6-chloropyridine-4-carboxylate
CID 87562356
methyl 2-chloro-6-[(2,4-difluorophenyl)methylamino]pyrimidine-4-carboxylate
CID 89350854
methyl 4-[[6-(benzylamino)-2-methylpyrimidine-4-carbonyl]amino]benzoate
CID 109368332
methyl 6-(benzylamino)-2-methyl-4-phenylpyridine-3-carboxylate
CID 71591602
methyl 4-(benzylamino)pyridine-2-carboxylate
CID 66008646
2-chloro-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidine-4-carboxylic acid
CID 118425010
methyl 4-chloro-6-phenylpyridine-2-carboxylate
CID 12784958
6-(benzylamino)-N-(2-methoxyethyl)-2-phenylpyrimidine-4-carboxamide
CID 112853200
N-benzyl-6-chloro-4-iodopyridin-2-amine
CID 87184942
6-(benzylamino)-N-(5-chloro-2-methylphenyl)-2-methylpyrimidine-4-carboxamide
CID 109368304
6-(benzylamino)-N-(2,5-dimethoxyphenyl)-2-methylpyrimidine-4-carboxamide
CID 109368320
methyl 3-[[4-(benzylamino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112915578

Frequently Asked Questions

What is the IUPAC name of methyl 6-(benzylamino)-2-chloropyrimidine-4-carboxylate?
The IUPAC name of methyl 6-(benzylamino)-2-chloropyrimidine-4-carboxylate (CID 87563470) is methyl 6-(benzylamino)-2-chloropyrimidine-4-carboxylate.
What is the SMILES notation for methyl 6-(benzylamino)-2-chloropyrimidine-4-carboxylate?
The canonical SMILES for methyl 6-(benzylamino)-2-chloropyrimidine-4-carboxylate is COC(=O)c1cc(NCc2ccccc2)nc(Cl)n1.
What is the InChIKey of methyl 6-(benzylamino)-2-chloropyrimidine-4-carboxylate?
The InChIKey is HRPUMHUNSIIAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O2/c1-19-12(18)10-7-11(17-13(14)16-10)15-8-9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H,15,16,17).
What are the key properties of methyl 6-(benzylamino)-2-chloropyrimidine-4-carboxylate?
methyl 6-(benzylamino)-2-chloropyrimidine-4-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 6-(benzylamino)-2-chloropyrimidine-4-carboxylate is sourced from PubChem (CID 87563470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).