(4-ethylpiperazin-1-yl)-[6-(oxolan-2-ylmethylamino)-2-phenylpyrimidin-4-yl]methanone

C22H29N5O2 — CID 112853533

IUPAC(4-ethylpiperazin-1-yl)-[6-(oxolan-2-ylmethylamino)-2-phenylpyrimidin-4-yl]methanone
SMILESCCN1CCN(C(=O)c2cc(NCC3CCCO3)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C22H29N5O2/c1-2-26-10-12-27(13-11-26)22(28)19-15-20(23-16-18-9-6-14-29-18)25-21(24-19)17-7-4-3-5-8-17/h3-5,7-8,15,18H,2,6,9-14,16H2,1H3,(H,23,24,25)
InChIKeyKNMZRFRLPHQJRL-UHFFFAOYSA-N
MW395.51 g/mol
LogP2.51
Rot. Bonds6

About (4-ethylpiperazin-1-yl)-[6-(oxolan-2-ylmethylamino)-2-phenylpyrimidin-4-yl]methanone

(4-ethylpiperazin-1-yl)-[6-(oxolan-2-ylmethylamino)-2-phenylpyrimidin-4-yl]methanone (PubChem CID 112853533) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is (4-ethylpiperazin-1-yl)-[6-(oxolan-2-ylmethylamino)-2-phenylpyrimidin-4-yl]methanone.

Molecular Properties

Compound Name(4-ethylpiperazin-1-yl)-[6-(oxolan-2-ylmethylamino)-2-phenylpyrimidin-4-yl]methanone
PubChem CID112853533
Molecular FormulaC22H29N5O2
Molecular Weight395.51 g/mol
Exact Mass395.23
IUPAC Name(4-ethylpiperazin-1-yl)-[6-(oxolan-2-ylmethylamino)-2-phenylpyrimidin-4-yl]methanone
SMILESCCN1CCN(C(=O)c2cc(NCC3CCCO3)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C22H29N5O2/c1-2-26-10-12-27(13-11-26)22(28)19-15-20(23-16-18-9-6-14-29-18)25-21(24-19)17-7-4-3-5-8-17/h3-5,7-8,15,18H,2,6,9-14,16H2,1H3,(H,23,24,25)
InChIKeyKNMZRFRLPHQJRL-UHFFFAOYSA-N
XLogP2.51
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4-ethylpiperazin-1-yl)-[6-(oxolan-2-ylmethylamino)-2-phenylpyrimidin-4-yl]methanone with MolForge

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Related Compounds

[6-(butylamino)-2-phenylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 112852230
N-(4-methylphenyl)-6-(oxolan-2-ylmethylamino)-2-phenylpyrimidine-4-carboxamide
CID 112853553
[6-(cyclopropylamino)-2-phenylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 112851698
[2-methyl-6-(oxolan-2-ylmethylamino)pyrimidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 109365724
4-N-cycloheptyl-6-N-(oxolan-2-ylmethyl)-2-phenylpyrimidine-4,6-diamine
CID 112880638
1-[4-[6-(cyclopropylamino)-2-phenylpyrimidine-4-carbonyl]piperazin-1-yl]ethanone
CID 112851714
morpholin-4-yl-[2-phenyl-6-(propylamino)pyrimidin-4-yl]methanone
CID 112851244
[6-(2-methylpropylamino)-2-phenylpyrimidin-4-yl]-morpholin-4-ylmethanone
CID 112852347
[6-(cyclopentylamino)-2-phenylpyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 112852804
(4-methylpiperidin-1-yl)-[6-(2-methylpropylamino)-2-phenylpyrimidin-4-yl]methanone
CID 112852344
6-hydrazinyl-N-(oxolan-2-ylmethyl)-2-phenylpyrimidin-4-amine
CID 115916260
6-(cycloheptylamino)-N-(oxolan-2-ylmethyl)-2-phenylpyrimidine-4-carboxamide
CID 112853574

Frequently Asked Questions

What is the IUPAC name of (4-ethylpiperazin-1-yl)-[6-(oxolan-2-ylmethylamino)-2-phenylpyrimidin-4-yl]methanone?
The IUPAC name of (4-ethylpiperazin-1-yl)-[6-(oxolan-2-ylmethylamino)-2-phenylpyrimidin-4-yl]methanone (CID 112853533) is (4-ethylpiperazin-1-yl)-[6-(oxolan-2-ylmethylamino)-2-phenylpyrimidin-4-yl]methanone.
What is the SMILES notation for (4-ethylpiperazin-1-yl)-[6-(oxolan-2-ylmethylamino)-2-phenylpyrimidin-4-yl]methanone?
The canonical SMILES for (4-ethylpiperazin-1-yl)-[6-(oxolan-2-ylmethylamino)-2-phenylpyrimidin-4-yl]methanone is CCN1CCN(C(=O)c2cc(NCC3CCCO3)nc(-c3ccccc3)n2)CC1.
What is the InChIKey of (4-ethylpiperazin-1-yl)-[6-(oxolan-2-ylmethylamino)-2-phenylpyrimidin-4-yl]methanone?
The InChIKey is KNMZRFRLPHQJRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2/c1-2-26-10-12-27(13-11-26)22(28)19-15-20(23-16-18-9-6-14-29-18)25-21(24-19)17-7-4-3-5-8-17/h3-5,7-8,15,18H,2,6,9-14,16H2,1H3,(H,23,24,25).
What are the key properties of (4-ethylpiperazin-1-yl)-[6-(oxolan-2-ylmethylamino)-2-phenylpyrimidin-4-yl]methanone?
(4-ethylpiperazin-1-yl)-[6-(oxolan-2-ylmethylamino)-2-phenylpyrimidin-4-yl]methanone has a molecular weight of 395.51 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylpiperazin-1-yl)-[6-(oxolan-2-ylmethylamino)-2-phenylpyrimidin-4-yl]methanone is sourced from PubChem (CID 112853533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).