5-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-4-N-cyclopropyl-2-N-methylpyrimidine-2,4-diamine

C21H27N5O2 — CID 54048265

IUPAC5-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-4-N-cyclopropyl-2-N-methylpyrimidine-2,4-diamine
SMILESCNc1ncc(C2CCN(Cc3ccc4c(c3)OCO4)CC2)c(NC2CC2)n1
InChIInChI=1S/C21H27N5O2/c1-22-21-23-11-17(20(25-21)24-16-3-4-16)15-6-8-26(9-7-15)12-14-2-5-18-19(10-14)28-13-27-18/h2,5,10-11,15-16H,3-4,6-9,12-13H2,1H3,(H2,22,23,24,25)
InChIKeyLRBRKOJDKNLMTB-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.20
Rot. Bonds6

About 5-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-4-N-cyclopropyl-2-N-methylpyrimidine-2,4-diamine

5-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-4-N-cyclopropyl-2-N-methylpyrimidine-2,4-diamine (PubChem CID 54048265) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 5-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-4-N-cyclopropyl-2-N-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-4-N-cyclopropyl-2-N-methylpyrimidine-2,4-diamine
PubChem CID54048265
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name5-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-4-N-cyclopropyl-2-N-methylpyrimidine-2,4-diamine
SMILESCNc1ncc(C2CCN(Cc3ccc4c(c3)OCO4)CC2)c(NC2CC2)n1
InChIInChI=1S/C21H27N5O2/c1-22-21-23-11-17(20(25-21)24-16-3-4-16)15-6-8-26(9-7-15)12-14-2-5-18-19(10-14)28-13-27-18/h2,5,10-11,15-16H,3-4,6-9,12-13H2,1H3,(H2,22,23,24,25)
InChIKeyLRBRKOJDKNLMTB-UHFFFAOYSA-N
XLogP3.20
TPSA71.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-methoxy-4-(4-methoxyphenyl)phthalazin-1-amine;dihydrochloride
CID 69214026
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[6-(cyclopropylamino)-2-methylpyrimidin-4-yl]methanone
CID 109360826
4-N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2-N-methylpyrimidine-2,4-diamine
CID 80824431
3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-cyclohexyl-1,2,4-triazin-5-amine
CID 112942238
4-[[5-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 167660551
2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-(1-benzylpiperidin-4-yl)-9-phenylpurine-2,6-diamine
CID 117089965
N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-methoxy-4-(methoxymethyl)phthalazin-1-amine
CID 69213845
N-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]ethanamine
CID 80550714
1-(1,3-benzodioxol-5-ylmethyl)piperidine-4-carbaldehyde
CID 62655732
1-(1,3-benzodioxol-5-ylmethyl)azepane
CID 765340
CID 89055931
CID 89055931
4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-5-methyl-1,2-oxazole
CID 121174182

Frequently Asked Questions

What is the IUPAC name of 5-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-4-N-cyclopropyl-2-N-methylpyrimidine-2,4-diamine?
The IUPAC name of 5-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-4-N-cyclopropyl-2-N-methylpyrimidine-2,4-diamine (CID 54048265) is 5-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-4-N-cyclopropyl-2-N-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-4-N-cyclopropyl-2-N-methylpyrimidine-2,4-diamine?
The canonical SMILES for 5-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-4-N-cyclopropyl-2-N-methylpyrimidine-2,4-diamine is CNc1ncc(C2CCN(Cc3ccc4c(c3)OCO4)CC2)c(NC2CC2)n1.
What is the InChIKey of 5-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-4-N-cyclopropyl-2-N-methylpyrimidine-2,4-diamine?
The InChIKey is LRBRKOJDKNLMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-22-21-23-11-17(20(25-21)24-16-3-4-16)15-6-8-26(9-7-15)12-14-2-5-18-19(10-14)28-13-27-18/h2,5,10-11,15-16H,3-4,6-9,12-13H2,1H3,(H2,22,23,24,25).
What are the key properties of 5-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-4-N-cyclopropyl-2-N-methylpyrimidine-2,4-diamine?
5-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-4-N-cyclopropyl-2-N-methylpyrimidine-2,4-diamine has a molecular weight of 381.48 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-4-N-cyclopropyl-2-N-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 54048265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).