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

C22H24N6O2 — CID 117079335

IUPAC6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N-phenylpyrimidine-2,4-diamine
SMILESNc1nc(Nc2ccccc2)cc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)n1
InChIInChI=1S/C22H24N6O2/c23-22-25-20(24-17-4-2-1-3-5-17)13-21(26-22)28-10-8-27(9-11-28)14-16-6-7-18-19(12-16)30-15-29-18/h1-7,12-13H,8-11,14-15H2,(H3,23,24,25,26)
InChIKeyABYCNXBOEWSUAS-UHFFFAOYSA-N
MW404.47 g/mol
LogP2.85
Rot. Bonds5

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

6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N-phenylpyrimidine-2,4-diamine (PubChem CID 117079335) has the molecular formula C22H24N6O2 and a molecular weight of 404.47 g/mol. Its IUPAC name is 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N-phenylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N-phenylpyrimidine-2,4-diamine
PubChem CID117079335
Molecular FormulaC22H24N6O2
Molecular Weight404.47 g/mol
Exact Mass404.20
IUPAC Name6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N-phenylpyrimidine-2,4-diamine
SMILESNc1nc(Nc2ccccc2)cc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)n1
InChIInChI=1S/C22H24N6O2/c23-22-25-20(24-17-4-2-1-3-5-17)13-21(26-22)28-10-8-27(9-11-28)14-16-6-7-18-19(12-16)30-15-29-18/h1-7,12-13H,8-11,14-15H2,(H3,23,24,25,26)
InChIKeyABYCNXBOEWSUAS-UHFFFAOYSA-N
XLogP2.85
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-methyl-6-phenylpyrimidine
CID 16812294
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyridin-3-amine
CID 9161682
N-(4-anilinophenyl)-4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbothioamide
CID 1295709
4-(1,3-benzodioxol-5-ylmethyl)-N-phenylpiperazine-1-carbothioamide
CID 2260888
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-N-phenylpyrimidin-4-amine
CID 22531857
6-N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-4-N-phenylpyrimidine-4,6-diamine
CID 112873049
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
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-propylpyrimidin-4-amine
CID 112854502
6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-N-(3-chloro-4-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 665948
1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]azepane
CID 112863027
4-anilino-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one
CID 43902948

Frequently Asked Questions

What is the IUPAC name of 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N-phenylpyrimidine-2,4-diamine?
The IUPAC name of 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N-phenylpyrimidine-2,4-diamine (CID 117079335) is 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N-phenylpyrimidine-2,4-diamine.
What is the SMILES notation for 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N-phenylpyrimidine-2,4-diamine?
The canonical SMILES for 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N-phenylpyrimidine-2,4-diamine is Nc1nc(Nc2ccccc2)cc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)n1.
What is the InChIKey of 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N-phenylpyrimidine-2,4-diamine?
The InChIKey is ABYCNXBOEWSUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O2/c23-22-25-20(24-17-4-2-1-3-5-17)13-21(26-22)28-10-8-27(9-11-28)14-16-6-7-18-19(12-16)30-15-29-18/h1-7,12-13H,8-11,14-15H2,(H3,23,24,25,26).
What are the key properties of 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N-phenylpyrimidine-2,4-diamine?
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N-phenylpyrimidine-2,4-diamine has a molecular weight of 404.47 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N-phenylpyrimidine-2,4-diamine is sourced from PubChem (CID 117079335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).