4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-methyl-6-phenylpyrimidine

C23H24N4O2 — CID 16812294

IUPAC4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-methyl-6-phenylpyrimidine
SMILESCc1nc(-c2ccccc2)cc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)n1
InChIInChI=1S/C23H24N4O2/c1-17-24-20(19-5-3-2-4-6-19)14-23(25-17)27-11-9-26(10-12-27)15-18-7-8-21-22(13-18)29-16-28-21/h2-8,13-14H,9-12,15-16H2,1H3
InChIKeyBDWUSPHOYLZMCZ-UHFFFAOYSA-N
MW388.47 g/mol
LogP3.50
Rot. Bonds4

About 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-methyl-6-phenylpyrimidine

4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-methyl-6-phenylpyrimidine (PubChem CID 16812294) has the molecular formula C23H24N4O2 and a molecular weight of 388.47 g/mol. Its IUPAC name is 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-methyl-6-phenylpyrimidine.

Molecular Properties

Compound Name4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-methyl-6-phenylpyrimidine
PubChem CID16812294
Molecular FormulaC23H24N4O2
Molecular Weight388.47 g/mol
Exact Mass388.19
IUPAC Name4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-methyl-6-phenylpyrimidine
SMILESCc1nc(-c2ccccc2)cc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)n1
InChIInChI=1S/C23H24N4O2/c1-17-24-20(19-5-3-2-4-6-19)14-23(25-17)27-11-9-26(10-12-27)15-18-7-8-21-22(13-18)29-16-28-21/h2-8,13-14H,9-12,15-16H2,1H3
InChIKeyBDWUSPHOYLZMCZ-UHFFFAOYSA-N
XLogP3.50
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N-phenylpyrimidine-2,4-diamine
CID 117079335
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methyl-2-phenylthieno[2,3-d]pyrimidine
CID 91965221
1-(2-methyl-6-phenylpyrimidin-4-yl)azepane
CID 16876766
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine;chloride;hydrate
CID 45114229
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-propylpyrimidin-2-amine
CID 112881940
1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]azepane
CID 112863027
1-(1,3-benzodioxol-5-yl)-4-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 108736983
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N,N-dimethylpyrimidin-4-amine
CID 122282156
3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]benzoic acid
CID 42823799
4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]morpholine
CID 112886405
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyridin-3-amine
CID 9161682
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 35869346

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-methyl-6-phenylpyrimidine?
The IUPAC name of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-methyl-6-phenylpyrimidine (CID 16812294) is 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-methyl-6-phenylpyrimidine.
What is the SMILES notation for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-methyl-6-phenylpyrimidine?
The canonical SMILES for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-methyl-6-phenylpyrimidine is Cc1nc(-c2ccccc2)cc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)n1.
What is the InChIKey of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-methyl-6-phenylpyrimidine?
The InChIKey is BDWUSPHOYLZMCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2/c1-17-24-20(19-5-3-2-4-6-19)14-23(25-17)27-11-9-26(10-12-27)15-18-7-8-21-22(13-18)29-16-28-21/h2-8,13-14H,9-12,15-16H2,1H3.
What are the key properties of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-methyl-6-phenylpyrimidine?
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-methyl-6-phenylpyrimidine has a molecular weight of 388.47 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-methyl-6-phenylpyrimidine is sourced from PubChem (CID 16812294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).