2-[[1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]piperidin-4-yl]amino]-4,5-dimethyl-1H-pyrimidin-6-one

C21H26N8O3 — CID 135515959

IUPAC2-[[1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]piperidin-4-yl]amino]-4,5-dimethyl-1H-pyrimidin-6-one
SMILESCc1nc(NC2CCN(Cc3nnnn3Cc3ccc4c(c3)OCO4)CC2)[nH]c(=O)c1C
InChIInChI=1S/C21H26N8O3/c1-13-14(2)22-21(24-20(13)30)23-16-5-7-28(8-6-16)11-19-25-26-27-29(19)10-15-3-4-17-18(9-15)32-12-31-17/h3-4,9,16H,5-8,10-12H2,1-2H3,(H2,22,23,24,30)
InChIKeyLHYRFGPFRGNIQY-UHFFFAOYSA-N
MW438.49 g/mol
LogP1.23
Rot. Bonds6

About 2-[[1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]piperidin-4-yl]amino]-4,5-dimethyl-1H-pyrimidin-6-one

2-[[1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]piperidin-4-yl]amino]-4,5-dimethyl-1H-pyrimidin-6-one (PubChem CID 135515959) has the molecular formula C21H26N8O3 and a molecular weight of 438.49 g/mol. Its IUPAC name is 2-[[1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]piperidin-4-yl]amino]-4,5-dimethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[[1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]piperidin-4-yl]amino]-4,5-dimethyl-1H-pyrimidin-6-one
PubChem CID135515959
Molecular FormulaC21H26N8O3
Molecular Weight438.49 g/mol
Exact Mass438.21
IUPAC Name2-[[1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]piperidin-4-yl]amino]-4,5-dimethyl-1H-pyrimidin-6-one
SMILESCc1nc(NC2CCN(Cc3nnnn3Cc3ccc4c(c3)OCO4)CC2)[nH]c(=O)c1C
InChIInChI=1S/C21H26N8O3/c1-13-14(2)22-21(24-20(13)30)23-16-5-7-28(8-6-16)11-19-25-26-27-29(19)10-15-3-4-17-18(9-15)32-12-31-17/h3-4,9,16H,5-8,10-12H2,1-2H3,(H2,22,23,24,30)
InChIKeyLHYRFGPFRGNIQY-UHFFFAOYSA-N
XLogP1.23
TPSA123.08 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]-4-ethylpiperazine
CID 857816
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4,5-dimethyl-1H-pyrimidin-6-one
CID 135515832
1-(1,3-benzodioxol-5-ylmethyl)-4-[[1-(3-methylbutyl)tetrazol-5-yl]methyl]piperazine
CID 1448650
3-[(S)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-8-methyl-1H-quinolin-2-one
CID 1431875
3-[[1,3-benzodioxol-5-ylmethyl-[(1-benzyltetrazol-5-yl)methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 1171333
3-[[1,3-benzodioxol-5-ylmethyl-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 3200486
3-[(R)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-piperidin-1-ylmethyl]-6,8-dimethyl-1H-quinolin-2-one
CID 1431923
3-[(S)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-cyclopentyltetrazol-5-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 1148558
3-[[1,3-benzodioxol-5-ylmethyl-[(1-benzyltetrazol-5-yl)methyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one
CID 1171762
3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 3175333
3-[(R)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one
CID 1147699
2-[4-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)amino]piperidin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 136761458

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]piperidin-4-yl]amino]-4,5-dimethyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[[1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]piperidin-4-yl]amino]-4,5-dimethyl-1H-pyrimidin-6-one (CID 135515959) is 2-[[1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]piperidin-4-yl]amino]-4,5-dimethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[[1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]piperidin-4-yl]amino]-4,5-dimethyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[[1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]piperidin-4-yl]amino]-4,5-dimethyl-1H-pyrimidin-6-one is Cc1nc(NC2CCN(Cc3nnnn3Cc3ccc4c(c3)OCO4)CC2)[nH]c(=O)c1C.
What is the InChIKey of 2-[[1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]piperidin-4-yl]amino]-4,5-dimethyl-1H-pyrimidin-6-one?
The InChIKey is LHYRFGPFRGNIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N8O3/c1-13-14(2)22-21(24-20(13)30)23-16-5-7-28(8-6-16)11-19-25-26-27-29(19)10-15-3-4-17-18(9-15)32-12-31-17/h3-4,9,16H,5-8,10-12H2,1-2H3,(H2,22,23,24,30).
What are the key properties of 2-[[1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]piperidin-4-yl]amino]-4,5-dimethyl-1H-pyrimidin-6-one?
2-[[1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]piperidin-4-yl]amino]-4,5-dimethyl-1H-pyrimidin-6-one has a molecular weight of 438.49 g/mol, XLogP of 1.23, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]piperidin-4-yl]amino]-4,5-dimethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135515959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).