2,3-dihydro-1,4-benzodioxin-3-yl-[4-[(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]methanone

C19H22N4O3 — CID 126887498

IUPAC2,3-dihydro-1,4-benzodioxin-3-yl-[4-[(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]methanone
SMILESCc1cc(NC2CCN(C(=O)C3COc4ccccc4O3)CC2)ncn1
InChIInChI=1S/C19H22N4O3/c1-13-10-18(21-12-20-13)22-14-6-8-23(9-7-14)19(24)17-11-25-15-4-2-3-5-16(15)26-17/h2-5,10,12,14,17H,6-9,11H2,1H3,(H,20,21,22)
InChIKeyFRFNPFSYIIWOLQ-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.03
Rot. Bonds3

About 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]methanone

2,3-dihydro-1,4-benzodioxin-3-yl-[4-[(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]methanone (PubChem CID 126887498) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]methanone.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-3-yl-[4-[(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]methanone
PubChem CID126887498
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Name2,3-dihydro-1,4-benzodioxin-3-yl-[4-[(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]methanone
SMILESCc1cc(NC2CCN(C(=O)C3COc4ccccc4O3)CC2)ncn1
InChIInChI=1S/C19H22N4O3/c1-13-10-18(21-12-20-13)22-14-6-8-23(9-7-14)19(24)17-11-25-15-4-2-3-5-16(15)26-17/h2-5,10,12,14,17H,6-9,11H2,1H3,(H,20,21,22)
InChIKeyFRFNPFSYIIWOLQ-UHFFFAOYSA-N
XLogP2.03
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]methanone with MolForge

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Related Compounds

3,4-dihydro-2H-chromen-3-yl-[4-[(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]methanone
CID 126887564
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 93326736
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(ethylamino)piperidin-1-yl]methanone
CID 60818054
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]methanone
CID 121017914
[4-[(5-bromo-3-pyridinyl)amino]piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
CID 133321878
[4-[(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]-(oxan-4-yl)methanone
CID 126887514
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778831
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778829
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 18111062
1-[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]-3-phenylurea
CID 55831982
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2,4-dimethylbenzoyl)piperazin-1-yl]methanone
CID 43010619
ethyl 4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazine-1-carboxylate
CID 756603

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]methanone?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]methanone (CID 126887498) is 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]methanone.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]methanone?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]methanone is Cc1cc(NC2CCN(C(=O)C3COc4ccccc4O3)CC2)ncn1.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]methanone?
The InChIKey is FRFNPFSYIIWOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-13-10-18(21-12-20-13)22-14-6-8-23(9-7-14)19(24)17-11-25-15-4-2-3-5-16(15)26-17/h2-5,10,12,14,17H,6-9,11H2,1H3,(H,20,21,22).
What are the key properties of 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]methanone?
2,3-dihydro-1,4-benzodioxin-3-yl-[4-[(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]methanone has a molecular weight of 354.41 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]methanone is sourced from PubChem (CID 126887498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).