4-[1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one

C23H24N4O3 — CID 136765570

IUPAC4-[1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one
SMILESCc1cc2c(cc1CN1CCC(c3cc(=O)[nH]c(-c4cccnc4)n3)CC1)OCO2
InChIInChI=1S/C23H24N4O3/c1-15-9-20-21(30-14-29-20)10-18(15)13-27-7-4-16(5-8-27)19-11-22(28)26-23(25-19)17-3-2-6-24-12-17/h2-3,6,9-12,16H,4-5,7-8,13-14H2,1H3,(H,25,26,28)
InChIKeyFBWYXJCVOMNNSK-UHFFFAOYSA-N
MW404.47 g/mol
LogP3.25
Rot. Bonds4

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

4-[1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one (PubChem CID 136765570) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is 4-[1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one
PubChem CID136765570
Molecular FormulaC23H24N4O3
Molecular Weight404.47 g/mol
Exact Mass404.18
IUPAC Name4-[1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one
SMILESCc1cc2c(cc1CN1CCC(c3cc(=O)[nH]c(-c4cccnc4)n3)CC1)OCO2
InChIInChI=1S/C23H24N4O3/c1-15-9-20-21(30-14-29-20)10-18(15)13-27-7-4-16(5-8-27)19-11-22(28)26-23(25-19)17-3-2-6-24-12-17/h2-3,6,9-12,16H,4-5,7-8,13-14H2,1H3,(H,25,26,28)
InChIKeyFBWYXJCVOMNNSK-UHFFFAOYSA-N
XLogP3.25
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-[1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one (CID 136765570) is 4-[1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one is Cc1cc2c(cc1CN1CCC(c3cc(=O)[nH]c(-c4cccnc4)n3)CC1)OCO2.
What is the InChIKey of 4-[1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one?
The InChIKey is FBWYXJCVOMNNSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3/c1-15-9-20-21(30-14-29-20)10-18(15)13-27-7-4-16(5-8-27)19-11-22(28)26-23(25-19)17-3-2-6-24-12-17/h2-3,6,9-12,16H,4-5,7-8,13-14H2,1H3,(H,25,26,28).
What are the key properties of 4-[1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one?
4-[1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one has a molecular weight of 404.47 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 136765570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).