[1-(4-naphthalen-2-ylpyrimidin-2-yl)piperidin-3-yl]methylcarbamic acid

C21H22N4O2 — CID 68730055

IUPAC[1-(4-naphthalen-2-ylpyrimidin-2-yl)piperidin-3-yl]methylcarbamic acid
SMILESO=C(O)NCC1CCCN(c2nccc(-c3ccc4ccccc4c3)n2)C1
InChIInChI=1S/C21H22N4O2/c26-21(27)23-13-15-4-3-11-25(14-15)20-22-10-9-19(24-20)18-8-7-16-5-1-2-6-17(16)12-18/h1-2,5-10,12,15,23H,3-4,11,13-14H2,(H,26,27)
InChIKeyBMXWEKRURRUCFV-UHFFFAOYSA-N
MW362.43 g/mol
LogP3.78
Rot. Bonds4

About [1-(4-naphthalen-2-ylpyrimidin-2-yl)piperidin-3-yl]methylcarbamic acid

[1-(4-naphthalen-2-ylpyrimidin-2-yl)piperidin-3-yl]methylcarbamic acid (PubChem CID 68730055) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is [1-(4-naphthalen-2-ylpyrimidin-2-yl)piperidin-3-yl]methylcarbamic acid.

Molecular Properties

Compound Name[1-(4-naphthalen-2-ylpyrimidin-2-yl)piperidin-3-yl]methylcarbamic acid
PubChem CID68730055
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name[1-(4-naphthalen-2-ylpyrimidin-2-yl)piperidin-3-yl]methylcarbamic acid
SMILESO=C(O)NCC1CCCN(c2nccc(-c3ccc4ccccc4c3)n2)C1
InChIInChI=1S/C21H22N4O2/c26-21(27)23-13-15-4-3-11-25(14-15)20-22-10-9-19(24-20)18-8-7-16-5-1-2-6-17(16)12-18/h1-2,5-10,12,15,23H,3-4,11,13-14H2,(H,26,27)
InChIKeyBMXWEKRURRUCFV-UHFFFAOYSA-N
XLogP3.78
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(4-naphthalen-2-ylpyrimidin-2-yl)piperidin-3-yl]methylcarbamic acid?
The IUPAC name of [1-(4-naphthalen-2-ylpyrimidin-2-yl)piperidin-3-yl]methylcarbamic acid (CID 68730055) is [1-(4-naphthalen-2-ylpyrimidin-2-yl)piperidin-3-yl]methylcarbamic acid.
What is the SMILES notation for [1-(4-naphthalen-2-ylpyrimidin-2-yl)piperidin-3-yl]methylcarbamic acid?
The canonical SMILES for [1-(4-naphthalen-2-ylpyrimidin-2-yl)piperidin-3-yl]methylcarbamic acid is O=C(O)NCC1CCCN(c2nccc(-c3ccc4ccccc4c3)n2)C1.
What is the InChIKey of [1-(4-naphthalen-2-ylpyrimidin-2-yl)piperidin-3-yl]methylcarbamic acid?
The InChIKey is BMXWEKRURRUCFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c26-21(27)23-13-15-4-3-11-25(14-15)20-22-10-9-19(24-20)18-8-7-16-5-1-2-6-17(16)12-18/h1-2,5-10,12,15,23H,3-4,11,13-14H2,(H,26,27).
What are the key properties of [1-(4-naphthalen-2-ylpyrimidin-2-yl)piperidin-3-yl]methylcarbamic acid?
[1-(4-naphthalen-2-ylpyrimidin-2-yl)piperidin-3-yl]methylcarbamic acid has a molecular weight of 362.43 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-naphthalen-2-ylpyrimidin-2-yl)piperidin-3-yl]methylcarbamic acid is sourced from PubChem (CID 68730055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).