[(3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-[2-(dimethylamino)-4-methylpyrimidin-5-yl]methanone

C22H28N4O3 — CID 97285128

IUPAC[(3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-[2-(dimethylamino)-4-methylpyrimidin-5-yl]methanone
SMILESCc1nc(N(C)C)ncc1C(=O)N1CCC[C@@](C)(Cc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C22H28N4O3/c1-15-17(12-23-21(24-15)25(3)4)20(27)26-9-5-8-22(2,13-26)11-16-6-7-18-19(10-16)29-14-28-18/h6-7,10,12H,5,8-9,11,13-14H2,1-4H3/t22-/m0/s1
InChIKeyUNTAUZWMBXPZGN-QFIPXVFZSA-N
MW396.49 g/mol
LogP3.06
Rot. Bonds4

About [(3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-[2-(dimethylamino)-4-methylpyrimidin-5-yl]methanone

[(3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-[2-(dimethylamino)-4-methylpyrimidin-5-yl]methanone (PubChem CID 97285128) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is [(3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-[2-(dimethylamino)-4-methylpyrimidin-5-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-[2-(dimethylamino)-4-methylpyrimidin-5-yl]methanone
PubChem CID97285128
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name[(3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-[2-(dimethylamino)-4-methylpyrimidin-5-yl]methanone
SMILESCc1nc(N(C)C)ncc1C(=O)N1CCC[C@@](C)(Cc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C22H28N4O3/c1-15-17(12-23-21(24-15)25(3)4)20(27)26-9-5-8-22(2,13-26)11-16-6-7-18-19(10-16)29-14-28-18/h6-7,10,12H,5,8-9,11,13-14H2,1-4H3/t22-/m0/s1
InChIKeyUNTAUZWMBXPZGN-QFIPXVFZSA-N
XLogP3.06
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-pyridin-4-ylmethanone
CID 72853989
[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(2-cyclopropylpyrimidin-5-yl)methanone
CID 72855672
1-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 72879323
[(3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(5-chloro-3-pyridinyl)methanone
CID 97268263
[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]methanone
CID 72847909
[(3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(4-chloro-1-methylpyrazol-5-yl)methanone
CID 97143767
5-[(3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-4-hydroxy-1H-pyridin-2-one
CID 97152634
[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(4-chloro-1-methylpyrazol-3-yl)methanone
CID 72849497
[(3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone
CID 97280305
4-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-1H-quinolin-2-one
CID 72858795
5-[(3R)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 97142426
1-[2-[(3R)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one
CID 97268784

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-[2-(dimethylamino)-4-methylpyrimidin-5-yl]methanone?
The IUPAC name of [(3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-[2-(dimethylamino)-4-methylpyrimidin-5-yl]methanone (CID 97285128) is [(3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-[2-(dimethylamino)-4-methylpyrimidin-5-yl]methanone.
What is the SMILES notation for [(3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-[2-(dimethylamino)-4-methylpyrimidin-5-yl]methanone?
The canonical SMILES for [(3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-[2-(dimethylamino)-4-methylpyrimidin-5-yl]methanone is Cc1nc(N(C)C)ncc1C(=O)N1CCC[C@@](C)(Cc2ccc3c(c2)OCO3)C1.
What is the InChIKey of [(3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-[2-(dimethylamino)-4-methylpyrimidin-5-yl]methanone?
The InChIKey is UNTAUZWMBXPZGN-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-15-17(12-23-21(24-15)25(3)4)20(27)26-9-5-8-22(2,13-26)11-16-6-7-18-19(10-16)29-14-28-18/h6-7,10,12H,5,8-9,11,13-14H2,1-4H3/t22-/m0/s1.
What are the key properties of [(3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-[2-(dimethylamino)-4-methylpyrimidin-5-yl]methanone?
[(3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-[2-(dimethylamino)-4-methylpyrimidin-5-yl]methanone has a molecular weight of 396.49 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-[2-(dimethylamino)-4-methylpyrimidin-5-yl]methanone is sourced from PubChem (CID 97285128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).