4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-phenylpiperazin-1-yl)pyrimidine

C22H22N4O2 — CID 171989140

IUPAC4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-phenylpiperazin-1-yl)pyrimidine
SMILESc1ccc(N2CCN(c3nccc(-c4ccc5c(c4)OCCO5)n3)CC2)cc1
InChIInChI=1S/C22H22N4O2/c1-2-4-18(5-3-1)25-10-12-26(13-11-25)22-23-9-8-19(24-22)17-6-7-20-21(16-17)28-15-14-27-20/h1-9,16H,10-15H2
InChIKeyPHKMBHIVAMRBSK-UHFFFAOYSA-N
MW374.44 g/mol
LogP3.24
Rot. Bonds3

About 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-phenylpiperazin-1-yl)pyrimidine

4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-phenylpiperazin-1-yl)pyrimidine (PubChem CID 171989140) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-phenylpiperazin-1-yl)pyrimidine.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-phenylpiperazin-1-yl)pyrimidine
PubChem CID171989140
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC Name4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-phenylpiperazin-1-yl)pyrimidine
SMILESc1ccc(N2CCN(c3nccc(-c4ccc5c(c4)OCCO5)n3)CC2)cc1
InChIInChI=1S/C22H22N4O2/c1-2-4-18(5-3-1)25-10-12-26(13-11-25)22-23-9-8-19(24-22)17-6-7-20-21(16-17)28-15-14-27-20/h1-9,16H,10-15H2
InChIKeyPHKMBHIVAMRBSK-UHFFFAOYSA-N
XLogP3.24
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]morpholine
CID 112886572
6-[2-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 66508242
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpyrimidine
CID 116903863
1-[4-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]piperazin-1-yl]-2,2,3,3,4,4,4-heptafluorobutan-1-one
CID 46082101
[4-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]piperazin-1-yl]-(4-ethylphenyl)methanone
CID 46082003
4-[3-methyl-1-(4-methylphenyl)pyrazol-4-yl]-2-(4-phenylpiperazin-1-yl)pyrimidine
CID 66503038
2-chloro-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrimidine
CID 79072757
3-[2-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]pyrimidin-4-yl]-4-methyl-7-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine
CID 66499068
[4-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]piperazin-1-yl]-[2-(4-methylphenyl)sulfanyl-3-pyridinyl]methanone
CID 46081233
[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]-(4-phenylpiperazin-1-yl)methanone
CID 36676092
[2-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]hydrazine
CID 94672786
N,N-diethyl-2-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 112896475

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-phenylpiperazin-1-yl)pyrimidine?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-phenylpiperazin-1-yl)pyrimidine (CID 171989140) is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-phenylpiperazin-1-yl)pyrimidine.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-phenylpiperazin-1-yl)pyrimidine?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-phenylpiperazin-1-yl)pyrimidine is c1ccc(N2CCN(c3nccc(-c4ccc5c(c4)OCCO5)n3)CC2)cc1.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-phenylpiperazin-1-yl)pyrimidine?
The InChIKey is PHKMBHIVAMRBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2/c1-2-4-18(5-3-1)25-10-12-26(13-11-25)22-23-9-8-19(24-22)17-6-7-20-21(16-17)28-15-14-27-20/h1-9,16H,10-15H2.
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-phenylpiperazin-1-yl)pyrimidine?
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-phenylpiperazin-1-yl)pyrimidine has a molecular weight of 374.44 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-phenylpiperazin-1-yl)pyrimidine is sourced from PubChem (CID 171989140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).