methyl 3-[(4-amino-1-pyrimidin-4-ylpiperidine-4-carbonyl)amino]benzoate

C18H21N5O3 — CID 122189168

IUPACmethyl 3-[(4-amino-1-pyrimidin-4-ylpiperidine-4-carbonyl)amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C2(N)CCN(c3ccncn3)CC2)c1
InChIInChI=1S/C18H21N5O3/c1-26-16(24)13-3-2-4-14(11-13)22-17(25)18(19)6-9-23(10-7-18)15-5-8-20-12-21-15/h2-5,8,11-12H,6-7,9-10,19H2,1H3,(H,22,25)
InChIKeyAUHOGGLIKKHJMN-UHFFFAOYSA-N
MW355.40 g/mol
LogP1.20
Rot. Bonds4

About methyl 3-[(4-amino-1-pyrimidin-4-ylpiperidine-4-carbonyl)amino]benzoate

methyl 3-[(4-amino-1-pyrimidin-4-ylpiperidine-4-carbonyl)amino]benzoate (PubChem CID 122189168) has the molecular formula C18H21N5O3 and a molecular weight of 355.40 g/mol. Its IUPAC name is methyl 3-[(4-amino-1-pyrimidin-4-ylpiperidine-4-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[(4-amino-1-pyrimidin-4-ylpiperidine-4-carbonyl)amino]benzoate
PubChem CID122189168
Molecular FormulaC18H21N5O3
Molecular Weight355.40 g/mol
Exact Mass355.16
IUPAC Namemethyl 3-[(4-amino-1-pyrimidin-4-ylpiperidine-4-carbonyl)amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C2(N)CCN(c3ccncn3)CC2)c1
InChIInChI=1S/C18H21N5O3/c1-26-16(24)13-3-2-4-14(11-13)22-17(25)18(19)6-9-23(10-7-18)15-5-8-20-12-21-15/h2-5,8,11-12H,6-7,9-10,19H2,1H3,(H,22,25)
InChIKeyAUHOGGLIKKHJMN-UHFFFAOYSA-N
XLogP1.20
TPSA110.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-amino-1-pyrimidin-4-ylpiperidine-4-carbonyl)amino]benzoate?
The IUPAC name of methyl 3-[(4-amino-1-pyrimidin-4-ylpiperidine-4-carbonyl)amino]benzoate (CID 122189168) is methyl 3-[(4-amino-1-pyrimidin-4-ylpiperidine-4-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 3-[(4-amino-1-pyrimidin-4-ylpiperidine-4-carbonyl)amino]benzoate?
The canonical SMILES for methyl 3-[(4-amino-1-pyrimidin-4-ylpiperidine-4-carbonyl)amino]benzoate is COC(=O)c1cccc(NC(=O)C2(N)CCN(c3ccncn3)CC2)c1.
What is the InChIKey of methyl 3-[(4-amino-1-pyrimidin-4-ylpiperidine-4-carbonyl)amino]benzoate?
The InChIKey is AUHOGGLIKKHJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3/c1-26-16(24)13-3-2-4-14(11-13)22-17(25)18(19)6-9-23(10-7-18)15-5-8-20-12-21-15/h2-5,8,11-12H,6-7,9-10,19H2,1H3,(H,22,25).
What are the key properties of methyl 3-[(4-amino-1-pyrimidin-4-ylpiperidine-4-carbonyl)amino]benzoate?
methyl 3-[(4-amino-1-pyrimidin-4-ylpiperidine-4-carbonyl)amino]benzoate has a molecular weight of 355.40 g/mol, XLogP of 1.20, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-amino-1-pyrimidin-4-ylpiperidine-4-carbonyl)amino]benzoate is sourced from PubChem (CID 122189168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).