methyl 2-[[6-(4-methylpiperidine-1-carbonyl)pyrimidin-4-yl]amino]benzoate

C19H22N4O3 — CID 109342450

IUPACmethyl 2-[[6-(4-methylpiperidine-1-carbonyl)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1cc(C(=O)N2CCC(C)CC2)ncn1
InChIInChI=1S/C19H22N4O3/c1-13-7-9-23(10-8-13)18(24)16-11-17(21-12-20-16)22-15-6-4-3-5-14(15)19(25)26-2/h3-6,11-13H,7-10H2,1-2H3,(H,20,21,22)
InChIKeyAOWHOJMBXSAFSA-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.88
Rot. Bonds4

About methyl 2-[[6-(4-methylpiperidine-1-carbonyl)pyrimidin-4-yl]amino]benzoate

methyl 2-[[6-(4-methylpiperidine-1-carbonyl)pyrimidin-4-yl]amino]benzoate (PubChem CID 109342450) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is methyl 2-[[6-(4-methylpiperidine-1-carbonyl)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[6-(4-methylpiperidine-1-carbonyl)pyrimidin-4-yl]amino]benzoate
PubChem CID109342450
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Namemethyl 2-[[6-(4-methylpiperidine-1-carbonyl)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1cc(C(=O)N2CCC(C)CC2)ncn1
InChIInChI=1S/C19H22N4O3/c1-13-7-9-23(10-8-13)18(24)16-11-17(21-12-20-16)22-15-6-4-3-5-14(15)19(25)26-2/h3-6,11-13H,7-10H2,1-2H3,(H,20,21,22)
InChIKeyAOWHOJMBXSAFSA-UHFFFAOYSA-N
XLogP2.88
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[[6-(morpholine-4-carbonyl)pyrimidin-4-yl]amino]benzoate
CID 109343652
methyl 2-[[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate
CID 112856472
[6-(3,4-dimethylanilino)pyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 109342403
[6-(4-ethoxyanilino)pyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 109342436
methyl 2-[[6-(3-methylpiperidine-1-carbonyl)pyridazin-3-yl]amino]benzoate
CID 109126092
methyl 2-[[6-(butan-2-ylcarbamoyl)pyrimidin-4-yl]amino]benzoate
CID 109340901
(3-methylpiperidin-1-yl)-[6-(2-phenoxyanilino)pyrimidin-4-yl]methanone
CID 109355229
methyl 2-[[5-amino-6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate
CID 19140292
[6-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 109342470
(4-methylpiperidin-1-yl)-[6-(propylamino)pyrimidin-4-yl]methanone
CID 109338249
methyl 2-[[6-(2-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate
CID 112866797
[6-[4-(4-methylpiperidin-1-yl)anilino]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 109341154

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-(4-methylpiperidine-1-carbonyl)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 2-[[6-(4-methylpiperidine-1-carbonyl)pyrimidin-4-yl]amino]benzoate (CID 109342450) is methyl 2-[[6-(4-methylpiperidine-1-carbonyl)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[6-(4-methylpiperidine-1-carbonyl)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[6-(4-methylpiperidine-1-carbonyl)pyrimidin-4-yl]amino]benzoate is COC(=O)c1ccccc1Nc1cc(C(=O)N2CCC(C)CC2)ncn1.
What is the InChIKey of methyl 2-[[6-(4-methylpiperidine-1-carbonyl)pyrimidin-4-yl]amino]benzoate?
The InChIKey is AOWHOJMBXSAFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-13-7-9-23(10-8-13)18(24)16-11-17(21-12-20-16)22-15-6-4-3-5-14(15)19(25)26-2/h3-6,11-13H,7-10H2,1-2H3,(H,20,21,22).
What are the key properties of methyl 2-[[6-(4-methylpiperidine-1-carbonyl)pyrimidin-4-yl]amino]benzoate?
methyl 2-[[6-(4-methylpiperidine-1-carbonyl)pyrimidin-4-yl]amino]benzoate has a molecular weight of 354.41 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[6-(4-methylpiperidine-1-carbonyl)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 109342450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).