(2-tert-butyl-4-pyridinyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

C18H23N5O — CID 826926

IUPAC(2-tert-butyl-4-pyridinyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCC(C)(C)c1cc(C(=O)N2CCN(c3ncccn3)CC2)ccn1
InChIInChI=1S/C18H23N5O/c1-18(2,3)15-13-14(5-8-19-15)16(24)22-9-11-23(12-10-22)17-20-6-4-7-21-17/h4-8,13H,9-12H2,1-3H3
InChIKeyHVAVGLPEMPVGJJ-UHFFFAOYSA-N
MW325.42 g/mol
LogP2.13
Rot. Bonds2

About (2-tert-butyl-4-pyridinyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

(2-tert-butyl-4-pyridinyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (PubChem CID 826926) has the molecular formula C18H23N5O and a molecular weight of 325.42 g/mol. Its IUPAC name is (2-tert-butyl-4-pyridinyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(2-tert-butyl-4-pyridinyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
PubChem CID826926
Molecular FormulaC18H23N5O
Molecular Weight325.42 g/mol
Exact Mass325.19
IUPAC Name(2-tert-butyl-4-pyridinyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCC(C)(C)c1cc(C(=O)N2CCN(c3ncccn3)CC2)ccn1
InChIInChI=1S/C18H23N5O/c1-18(2,3)15-13-14(5-8-19-15)16(24)22-9-11-23(12-10-22)17-20-6-4-7-21-17/h4-8,13H,9-12H2,1-3H3
InChIKeyHVAVGLPEMPVGJJ-UHFFFAOYSA-N
XLogP2.13
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-tert-butyl-4-pyridinyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of (2-tert-butyl-4-pyridinyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (CID 826926) is (2-tert-butyl-4-pyridinyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for (2-tert-butyl-4-pyridinyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for (2-tert-butyl-4-pyridinyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is CC(C)(C)c1cc(C(=O)N2CCN(c3ncccn3)CC2)ccn1.
What is the InChIKey of (2-tert-butyl-4-pyridinyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The InChIKey is HVAVGLPEMPVGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O/c1-18(2,3)15-13-14(5-8-19-15)16(24)22-9-11-23(12-10-22)17-20-6-4-7-21-17/h4-8,13H,9-12H2,1-3H3.
What are the key properties of (2-tert-butyl-4-pyridinyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
(2-tert-butyl-4-pyridinyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone has a molecular weight of 325.42 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-tert-butyl-4-pyridinyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 826926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).