3-(2-amino-6-oxo-1H-pyrimidin-4-yl)-2-benzylpiperidine-1-carboxylate

C17H19N4O3- — CID 135581558

IUPAC3-(2-amino-6-oxo-1H-pyrimidin-4-yl)-2-benzylpiperidine-1-carboxylate
SMILESNc1nc(C2CCCN(C(=O)[O-])C2Cc2ccccc2)cc(=O)[nH]1
InChIInChI=1S/C17H20N4O3/c18-16-19-13(10-15(22)20-16)12-7-4-8-21(17(23)24)14(12)9-11-5-2-1-3-6-11/h1-3,5-6,10,12,14H,4,7-9H2,(H,23,24)(H3,18,19,20,22)/p-1
InChIKeyBSMNCPXXLAMZCP-UHFFFAOYSA-M
MW327.36 g/mol
LogP0.49
Rot. Bonds3

About 3-(2-amino-6-oxo-1H-pyrimidin-4-yl)-2-benzylpiperidine-1-carboxylate

3-(2-amino-6-oxo-1H-pyrimidin-4-yl)-2-benzylpiperidine-1-carboxylate (PubChem CID 135581558) has the molecular formula C17H19N4O3- and a molecular weight of 327.36 g/mol. Its IUPAC name is 3-(2-amino-6-oxo-1H-pyrimidin-4-yl)-2-benzylpiperidine-1-carboxylate.

Molecular Properties

Compound Name3-(2-amino-6-oxo-1H-pyrimidin-4-yl)-2-benzylpiperidine-1-carboxylate
PubChem CID135581558
Molecular FormulaC17H19N4O3-
Molecular Weight327.36 g/mol
Exact Mass327.15
IUPAC Name3-(2-amino-6-oxo-1H-pyrimidin-4-yl)-2-benzylpiperidine-1-carboxylate
SMILESNc1nc(C2CCCN(C(=O)[O-])C2Cc2ccccc2)cc(=O)[nH]1
InChIInChI=1S/C17H20N4O3/c18-16-19-13(10-15(22)20-16)12-7-4-8-21(17(23)24)14(12)9-11-5-2-1-3-6-11/h1-3,5-6,10,12,14H,4,7-9H2,(H,23,24)(H3,18,19,20,22)/p-1
InChIKeyBSMNCPXXLAMZCP-UHFFFAOYSA-M
XLogP0.49
TPSA115.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-6-oxo-1H-pyrimidin-4-yl)-2-benzylpiperidine-1-carboxylate?
The IUPAC name of 3-(2-amino-6-oxo-1H-pyrimidin-4-yl)-2-benzylpiperidine-1-carboxylate (CID 135581558) is 3-(2-amino-6-oxo-1H-pyrimidin-4-yl)-2-benzylpiperidine-1-carboxylate.
What is the SMILES notation for 3-(2-amino-6-oxo-1H-pyrimidin-4-yl)-2-benzylpiperidine-1-carboxylate?
The canonical SMILES for 3-(2-amino-6-oxo-1H-pyrimidin-4-yl)-2-benzylpiperidine-1-carboxylate is Nc1nc(C2CCCN(C(=O)[O-])C2Cc2ccccc2)cc(=O)[nH]1.
What is the InChIKey of 3-(2-amino-6-oxo-1H-pyrimidin-4-yl)-2-benzylpiperidine-1-carboxylate?
The InChIKey is BSMNCPXXLAMZCP-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H20N4O3/c18-16-19-13(10-15(22)20-16)12-7-4-8-21(17(23)24)14(12)9-11-5-2-1-3-6-11/h1-3,5-6,10,12,14H,4,7-9H2,(H,23,24)(H3,18,19,20,22)/p-1.
What are the key properties of 3-(2-amino-6-oxo-1H-pyrimidin-4-yl)-2-benzylpiperidine-1-carboxylate?
3-(2-amino-6-oxo-1H-pyrimidin-4-yl)-2-benzylpiperidine-1-carboxylate has a molecular weight of 327.36 g/mol, XLogP of 0.49, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-6-oxo-1H-pyrimidin-4-yl)-2-benzylpiperidine-1-carboxylate is sourced from PubChem (CID 135581558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).