2-(5-bromo-3-pyridinyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylpyrimidin-4-amine

C19H17BrN4O2 — CID 154851429

IUPAC2-(5-bromo-3-pyridinyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylpyrimidin-4-amine
SMILESCN(CC1COc2ccccc2O1)c1ccnc(-c2cncc(Br)c2)n1
InChIInChI=1S/C19H17BrN4O2/c1-24(11-15-12-25-16-4-2-3-5-17(16)26-15)18-6-7-22-19(23-18)13-8-14(20)10-21-9-13/h2-10,15H,11-12H2,1H3
InChIKeyNPALXPNIMFQVBM-UHFFFAOYSA-N
MW413.28 g/mol
LogP3.58
Rot. Bonds4

About 2-(5-bromo-3-pyridinyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylpyrimidin-4-amine

2-(5-bromo-3-pyridinyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylpyrimidin-4-amine (PubChem CID 154851429) has the molecular formula C19H17BrN4O2 and a molecular weight of 413.28 g/mol. Its IUPAC name is 2-(5-bromo-3-pyridinyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylpyrimidin-4-amine.

Molecular Properties

Compound Name2-(5-bromo-3-pyridinyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylpyrimidin-4-amine
PubChem CID154851429
Molecular FormulaC19H17BrN4O2
Molecular Weight413.28 g/mol
Exact Mass412.05
IUPAC Name2-(5-bromo-3-pyridinyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylpyrimidin-4-amine
SMILESCN(CC1COc2ccccc2O1)c1ccnc(-c2cncc(Br)c2)n1
InChIInChI=1S/C19H17BrN4O2/c1-24(11-15-12-25-16-4-2-3-5-17(16)26-15)18-6-7-22-19(23-18)13-8-14(20)10-21-9-13/h2-10,15H,11-12H2,1H3
InChIKeyNPALXPNIMFQVBM-UHFFFAOYSA-N
XLogP3.58
TPSA60.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.28
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(5-bromo-3-pyridinyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylpyrimidin-4-amine with MolForge

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Related Compounds

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-6-pyrazol-1-ylpyrazin-2-amine
CID 94026753
3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]pyrazine-2-carbonitrile
CID 124872549
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-pyridin-3-ylpyrido[2,3-d]pyrimidin-4-amine
CID 142524925
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-4-(1-methylpyrazol-4-yl)pyrimidin-2-amine
CID 45252895
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-6-pyridin-3-ylpyridine-3-carboxamide
CID 95204163
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-6-pyrimidin-5-ylpyridine-3-carboxamide
CID 95220189
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
CID 110090655
2-(5-bromo-3-pyridinyl)pyrimidine
CID 22735178
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5,6-diethyl-N-methyl-1,2,4-triazin-3-amine
CID 126771566
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylisoquinoline-1-carboxamide
CID 95148453
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-6-pyrimidin-5-ylpyridine-2-carboxamide
CID 124968367
1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[2-(furan-2-yl)pyrimidin-5-yl]methyl]-N-methylmethanamine
CID 99929648

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-3-pyridinyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylpyrimidin-4-amine?
The IUPAC name of 2-(5-bromo-3-pyridinyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylpyrimidin-4-amine (CID 154851429) is 2-(5-bromo-3-pyridinyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylpyrimidin-4-amine.
What is the SMILES notation for 2-(5-bromo-3-pyridinyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylpyrimidin-4-amine?
The canonical SMILES for 2-(5-bromo-3-pyridinyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylpyrimidin-4-amine is CN(CC1COc2ccccc2O1)c1ccnc(-c2cncc(Br)c2)n1.
What is the InChIKey of 2-(5-bromo-3-pyridinyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylpyrimidin-4-amine?
The InChIKey is NPALXPNIMFQVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN4O2/c1-24(11-15-12-25-16-4-2-3-5-17(16)26-15)18-6-7-22-19(23-18)13-8-14(20)10-21-9-13/h2-10,15H,11-12H2,1H3.
What are the key properties of 2-(5-bromo-3-pyridinyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylpyrimidin-4-amine?
2-(5-bromo-3-pyridinyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylpyrimidin-4-amine has a molecular weight of 413.28 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-3-pyridinyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylpyrimidin-4-amine is sourced from PubChem (CID 154851429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).