(4-phenylpiperazin-1-yl)-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]methanone

C21H22N6O — CID 109307181

IUPAC(4-phenylpiperazin-1-yl)-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]methanone
SMILESO=C(c1ccnc(NCc2cccnc2)n1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H22N6O/c28-20(27-13-11-26(12-14-27)18-6-2-1-3-7-18)19-8-10-23-21(25-19)24-16-17-5-4-9-22-15-17/h1-10,15H,11-14,16H2,(H,23,24,25)
InChIKeyXWOVLDKPKOJXHE-UHFFFAOYSA-N
MW374.45 g/mol
LogP2.45
Rot. Bonds5

About (4-phenylpiperazin-1-yl)-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]methanone

(4-phenylpiperazin-1-yl)-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]methanone (PubChem CID 109307181) has the molecular formula C21H22N6O and a molecular weight of 374.45 g/mol. Its IUPAC name is (4-phenylpiperazin-1-yl)-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]methanone.

Molecular Properties

Compound Name(4-phenylpiperazin-1-yl)-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]methanone
PubChem CID109307181
Molecular FormulaC21H22N6O
Molecular Weight374.45 g/mol
Exact Mass374.19
IUPAC Name(4-phenylpiperazin-1-yl)-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]methanone
SMILESO=C(c1ccnc(NCc2cccnc2)n1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H22N6O/c28-20(27-13-11-26(12-14-27)18-6-2-1-3-7-18)19-8-10-23-21(25-19)24-16-17-5-4-9-22-15-17/h1-10,15H,11-14,16H2,(H,23,24,25)
InChIKeyXWOVLDKPKOJXHE-UHFFFAOYSA-N
XLogP2.45
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(2-fluorophenyl)methylamino]pyrimidin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 109305262
N-(4-piperidin-1-ylphenyl)-2-(pyridin-3-ylmethylamino)pyrimidine-4-carboxamide
CID 109307275
[5-(benzylamino)-2-pyridinyl]-(4-phenylpiperazin-1-yl)methanone
CID 109188000
[2-(oxolan-2-ylmethylamino)pyrimidin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 109300735
[2-(2-ethylanilino)pyrimidin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 109309526
N-(pyridin-3-ylmethyl)-2-(pyridin-3-ylmethylamino)pyrimidine-4-carboxamide
CID 109307168
[2-(2-fluoroanilino)pyrimidin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 109309529
4-[2-(pyridin-4-ylmethylamino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109302844
[2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 109304475
(4-benzylpiperazin-1-yl)-[4-(pyridin-3-ylmethylamino)-2-pyridinyl]methanone
CID 109213109
(2-anilinopyrimidin-4-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 109310370
4-morpholin-4-yl-N-(pyridin-3-ylmethyl)pyrimidin-2-amine
CID 112886382

Frequently Asked Questions

What is the IUPAC name of (4-phenylpiperazin-1-yl)-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]methanone?
The IUPAC name of (4-phenylpiperazin-1-yl)-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]methanone (CID 109307181) is (4-phenylpiperazin-1-yl)-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]methanone.
What is the SMILES notation for (4-phenylpiperazin-1-yl)-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]methanone?
The canonical SMILES for (4-phenylpiperazin-1-yl)-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]methanone is O=C(c1ccnc(NCc2cccnc2)n1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of (4-phenylpiperazin-1-yl)-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]methanone?
The InChIKey is XWOVLDKPKOJXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O/c28-20(27-13-11-26(12-14-27)18-6-2-1-3-7-18)19-8-10-23-21(25-19)24-16-17-5-4-9-22-15-17/h1-10,15H,11-14,16H2,(H,23,24,25).
What are the key properties of (4-phenylpiperazin-1-yl)-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]methanone?
(4-phenylpiperazin-1-yl)-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]methanone has a molecular weight of 374.45 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylpiperazin-1-yl)-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]methanone is sourced from PubChem (CID 109307181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).