(4-methylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

C16H18N4O — CID 903798

IUPAC(4-methylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCc1ccc(C(=O)N2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C16H18N4O/c1-13-3-5-14(6-4-13)15(21)19-9-11-20(12-10-19)16-17-7-2-8-18-16/h2-8H,9-12H2,1H3
InChIKeyNGBPSEXBZWBBAP-UHFFFAOYSA-N
MW282.35 g/mol
LogP1.75
Rot. Bonds2

About (4-methylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

(4-methylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (PubChem CID 903798) has the molecular formula C16H18N4O and a molecular weight of 282.35 g/mol. Its IUPAC name is (4-methylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(4-methylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
PubChem CID903798
Molecular FormulaC16H18N4O
Molecular Weight282.35 g/mol
Exact Mass282.15
IUPAC Name(4-methylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCc1ccc(C(=O)N2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C16H18N4O/c1-13-3-5-14(6-4-13)15(21)19-9-11-20(12-10-19)16-17-7-2-8-18-16/h2-8H,9-12H2,1H3
InChIKeyNGBPSEXBZWBBAP-UHFFFAOYSA-N
XLogP1.75
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of (4-methylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (CID 903798) is (4-methylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for (4-methylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for (4-methylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is Cc1ccc(C(=O)N2CCN(c3ncccn3)CC2)cc1.
What is the InChIKey of (4-methylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The InChIKey is NGBPSEXBZWBBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O/c1-13-3-5-14(6-4-13)15(21)19-9-11-20(12-10-19)16-17-7-2-8-18-16/h2-8H,9-12H2,1H3.
What are the key properties of (4-methylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
(4-methylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone has a molecular weight of 282.35 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 903798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).