(4-pyrimidin-2-ylpiperazin-1-yl)-[4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)phenyl]methanone

C20H18N8O — CID 110300392

IUPAC(4-pyrimidin-2-ylpiperazin-1-yl)-[4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)phenyl]methanone
SMILESO=C(c1ccc(-c2nnc3ncccn23)cc1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C20H18N8O/c29-18(26-11-13-27(14-12-26)19-21-7-1-8-22-19)16-5-3-15(4-6-16)17-24-25-20-23-9-2-10-28(17)20/h1-10H,11-14H2
InChIKeySTQMIMUCLNPUQN-UHFFFAOYSA-N
MW386.42 g/mol
LogP1.54
Rot. Bonds3

About (4-pyrimidin-2-ylpiperazin-1-yl)-[4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)phenyl]methanone

(4-pyrimidin-2-ylpiperazin-1-yl)-[4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)phenyl]methanone (PubChem CID 110300392) has the molecular formula C20H18N8O and a molecular weight of 386.42 g/mol. Its IUPAC name is (4-pyrimidin-2-ylpiperazin-1-yl)-[4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)phenyl]methanone.

Molecular Properties

Compound Name(4-pyrimidin-2-ylpiperazin-1-yl)-[4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)phenyl]methanone
PubChem CID110300392
Molecular FormulaC20H18N8O
Molecular Weight386.42 g/mol
Exact Mass386.16
IUPAC Name(4-pyrimidin-2-ylpiperazin-1-yl)-[4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)phenyl]methanone
SMILESO=C(c1ccc(-c2nnc3ncccn23)cc1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C20H18N8O/c29-18(26-11-13-27(14-12-26)19-21-7-1-8-22-19)16-5-3-15(4-6-16)17-24-25-20-23-9-2-10-28(17)20/h1-10H,11-14H2
InChIKeySTQMIMUCLNPUQN-UHFFFAOYSA-N
XLogP1.54
TPSA92.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[3-(furan-2-yl)pyrrolidin-1-yl]-[4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)phenyl]methanone
CID 110618196
(4-pyrimidin-2-ylpiperazin-1-yl)-(4-pyrrolidin-1-ylphenyl)methanone
CID 110295154
[4-(6-methoxypyridazin-3-yl)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 119072911
phenyl-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone
CID 39998474
[6-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-3-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 4155185
[6-(cyclopentylamino)-3-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 109152191
(4-pyrimidin-2-ylpiperazin-1-yl)-[4-[3-(trifluoromethyl)phenyl]phenyl]methanone
CID 15950720
N-(4-fluorophenyl)-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide
CID 110300429
(3-methylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 4993620
[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 109051678
(2-methylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 896524
(4-butan-2-ylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
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Frequently Asked Questions

What is the IUPAC name of (4-pyrimidin-2-ylpiperazin-1-yl)-[4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)phenyl]methanone?
The IUPAC name of (4-pyrimidin-2-ylpiperazin-1-yl)-[4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)phenyl]methanone (CID 110300392) is (4-pyrimidin-2-ylpiperazin-1-yl)-[4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)phenyl]methanone.
What is the SMILES notation for (4-pyrimidin-2-ylpiperazin-1-yl)-[4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)phenyl]methanone?
The canonical SMILES for (4-pyrimidin-2-ylpiperazin-1-yl)-[4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)phenyl]methanone is O=C(c1ccc(-c2nnc3ncccn23)cc1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of (4-pyrimidin-2-ylpiperazin-1-yl)-[4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)phenyl]methanone?
The InChIKey is STQMIMUCLNPUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N8O/c29-18(26-11-13-27(14-12-26)19-21-7-1-8-22-19)16-5-3-15(4-6-16)17-24-25-20-23-9-2-10-28(17)20/h1-10H,11-14H2.
What are the key properties of (4-pyrimidin-2-ylpiperazin-1-yl)-[4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)phenyl]methanone?
(4-pyrimidin-2-ylpiperazin-1-yl)-[4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)phenyl]methanone has a molecular weight of 386.42 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pyrimidin-2-ylpiperazin-1-yl)-[4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)phenyl]methanone is sourced from PubChem (CID 110300392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).