[4-(2,3-dimethylphenyl)piperazin-1-yl]-[2-(oxolan-2-ylmethylamino)pyrimidin-5-yl]methanone

C22H29N5O2 — CID 109252548

IUPAC[4-(2,3-dimethylphenyl)piperazin-1-yl]-[2-(oxolan-2-ylmethylamino)pyrimidin-5-yl]methanone
SMILESCc1cccc(N2CCN(C(=O)c3cnc(NCC4CCCO4)nc3)CC2)c1C
InChIInChI=1S/C22H29N5O2/c1-16-5-3-7-20(17(16)2)26-8-10-27(11-9-26)21(28)18-13-23-22(24-14-18)25-15-19-6-4-12-29-19/h3,5,7,13-14,19H,4,6,8-12,15H2,1-2H3,(H,23,24,25)
InChIKeyLUQCUEGSGRQHPA-UHFFFAOYSA-N
MW395.51 g/mol
LogP2.65
Rot. Bonds5

About [4-(2,3-dimethylphenyl)piperazin-1-yl]-[2-(oxolan-2-ylmethylamino)pyrimidin-5-yl]methanone

[4-(2,3-dimethylphenyl)piperazin-1-yl]-[2-(oxolan-2-ylmethylamino)pyrimidin-5-yl]methanone (PubChem CID 109252548) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is [4-(2,3-dimethylphenyl)piperazin-1-yl]-[2-(oxolan-2-ylmethylamino)pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name[4-(2,3-dimethylphenyl)piperazin-1-yl]-[2-(oxolan-2-ylmethylamino)pyrimidin-5-yl]methanone
PubChem CID109252548
Molecular FormulaC22H29N5O2
Molecular Weight395.51 g/mol
Exact Mass395.23
IUPAC Name[4-(2,3-dimethylphenyl)piperazin-1-yl]-[2-(oxolan-2-ylmethylamino)pyrimidin-5-yl]methanone
SMILESCc1cccc(N2CCN(C(=O)c3cnc(NCC4CCCO4)nc3)CC2)c1C
InChIInChI=1S/C22H29N5O2/c1-16-5-3-7-20(17(16)2)26-8-10-27(11-9-26)21(28)18-13-23-22(24-14-18)25-15-19-6-4-12-29-19/h3,5,7,13-14,19H,4,6,8-12,15H2,1-2H3,(H,23,24,25)
InChIKeyLUQCUEGSGRQHPA-UHFFFAOYSA-N
XLogP2.65
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(2,3-dimethylphenyl)piperazin-1-yl]-[5-(oxolan-2-ylmethylamino)-2-pyridinyl]methanone
CID 109185149
[2-(oxolan-2-ylmethylamino)pyrimidin-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 109252552
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[6-(oxolan-2-ylmethoxy)-3-pyridinyl]methanone
CID 121017308
morpholin-4-yl-[2-(oxolan-2-ylmethylamino)pyrimidin-5-yl]methanone
CID 109252032
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[2-(2-methoxyethylamino)pyrimidin-5-yl]methanone
CID 109251538
[2-(butan-2-ylamino)pyrimidin-5-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 109249071
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[4-(oxolan-2-ylmethoxy)phenyl]methanone
CID 3280482
6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide
CID 109153645
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 40968604
2,3-dihydroindol-1-yl-[2-(oxolan-2-ylmethylamino)pyrimidin-5-yl]methanone
CID 109252576
[4-(2-methoxyphenyl)piperazin-1-yl]-[6-(oxolan-2-ylmethylamino)-3-pyridinyl]methanone
CID 109153538
2-[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111541389

Frequently Asked Questions

What is the IUPAC name of [4-(2,3-dimethylphenyl)piperazin-1-yl]-[2-(oxolan-2-ylmethylamino)pyrimidin-5-yl]methanone?
The IUPAC name of [4-(2,3-dimethylphenyl)piperazin-1-yl]-[2-(oxolan-2-ylmethylamino)pyrimidin-5-yl]methanone (CID 109252548) is [4-(2,3-dimethylphenyl)piperazin-1-yl]-[2-(oxolan-2-ylmethylamino)pyrimidin-5-yl]methanone.
What is the SMILES notation for [4-(2,3-dimethylphenyl)piperazin-1-yl]-[2-(oxolan-2-ylmethylamino)pyrimidin-5-yl]methanone?
The canonical SMILES for [4-(2,3-dimethylphenyl)piperazin-1-yl]-[2-(oxolan-2-ylmethylamino)pyrimidin-5-yl]methanone is Cc1cccc(N2CCN(C(=O)c3cnc(NCC4CCCO4)nc3)CC2)c1C.
What is the InChIKey of [4-(2,3-dimethylphenyl)piperazin-1-yl]-[2-(oxolan-2-ylmethylamino)pyrimidin-5-yl]methanone?
The InChIKey is LUQCUEGSGRQHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2/c1-16-5-3-7-20(17(16)2)26-8-10-27(11-9-26)21(28)18-13-23-22(24-14-18)25-15-19-6-4-12-29-19/h3,5,7,13-14,19H,4,6,8-12,15H2,1-2H3,(H,23,24,25).
What are the key properties of [4-(2,3-dimethylphenyl)piperazin-1-yl]-[2-(oxolan-2-ylmethylamino)pyrimidin-5-yl]methanone?
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[2-(oxolan-2-ylmethylamino)pyrimidin-5-yl]methanone has a molecular weight of 395.51 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,3-dimethylphenyl)piperazin-1-yl]-[2-(oxolan-2-ylmethylamino)pyrimidin-5-yl]methanone is sourced from PubChem (CID 109252548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).