methyl 2-[methyl-(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]benzoate

C17H20N4O2 — CID 122282474

IUPACmethyl 2-[methyl-(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]benzoate
SMILESCOC(=O)c1ccccc1N(C)c1cc(N2CCCC2)ncn1
InChIInChI=1S/C17H20N4O2/c1-20(14-8-4-3-7-13(14)17(22)23-2)15-11-16(19-12-18-15)21-9-5-6-10-21/h3-4,7-8,11-12H,5-6,9-10H2,1-2H3
InChIKeyJNMASCYUBVODIY-UHFFFAOYSA-N
MW312.37 g/mol
LogP2.63
Rot. Bonds4

About methyl 2-[methyl-(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]benzoate

methyl 2-[methyl-(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]benzoate (PubChem CID 122282474) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is methyl 2-[methyl-(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[methyl-(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]benzoate
PubChem CID122282474
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Namemethyl 2-[methyl-(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]benzoate
SMILESCOC(=O)c1ccccc1N(C)c1cc(N2CCCC2)ncn1
InChIInChI=1S/C17H20N4O2/c1-20(14-8-4-3-7-13(14)17(22)23-2)15-11-16(19-12-18-15)21-9-5-6-10-21/h3-4,7-8,11-12H,5-6,9-10H2,1-2H3
InChIKeyJNMASCYUBVODIY-UHFFFAOYSA-N
XLogP2.63
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[azepane-1-carbonyl(methyl)amino]benzoate
CID 79157661
methyl 2-[[5-amino-6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]-methylamino]benzoate
CID 19140056
N-[(3S)-1-[6-(dimethylamino)pyrimidin-4-yl]piperidin-3-yl]-2-fluorobenzamide
CID 95107883
methyl 2-[[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate
CID 112856472
methyl 5-amino-2-(azocan-1-yl)pyridine-4-carboxylate
CID 114090049
6-(1,3-dihydroisoindol-2-yl)-N,N-dimethylpyrimidin-4-amine
CID 122282250
methyl 2-(azetidin-1-yl)benzoate
CID 131095388
2-methyl-3-[methyl-(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]propanoic acid
CID 122064992
methyl 2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]benzoate
CID 112868921
methyl 2-[[5-amino-6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-methylamino]benzoate
CID 19139370
(2S)-1-methoxy-3-[methyl-(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]propan-2-ol
CID 100648038
methyl 2-[[5-amino-6-(3-methoxyanilino)pyrimidin-4-yl]-methylamino]benzoate
CID 22543987

Frequently Asked Questions

What is the IUPAC name of methyl 2-[methyl-(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]benzoate?
The IUPAC name of methyl 2-[methyl-(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]benzoate (CID 122282474) is methyl 2-[methyl-(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]benzoate.
What is the SMILES notation for methyl 2-[methyl-(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]benzoate?
The canonical SMILES for methyl 2-[methyl-(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]benzoate is COC(=O)c1ccccc1N(C)c1cc(N2CCCC2)ncn1.
What is the InChIKey of methyl 2-[methyl-(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]benzoate?
The InChIKey is JNMASCYUBVODIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-20(14-8-4-3-7-13(14)17(22)23-2)15-11-16(19-12-18-15)21-9-5-6-10-21/h3-4,7-8,11-12H,5-6,9-10H2,1-2H3.
What are the key properties of methyl 2-[methyl-(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]benzoate?
methyl 2-[methyl-(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]benzoate has a molecular weight of 312.37 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[methyl-(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]benzoate is sourced from PubChem (CID 122282474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).