N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(1-pyrimidin-2-ylpiperidin-4-yl)methanamine

C19H24N4O2 — CID 10807090

IUPACN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(1-pyrimidin-2-ylpiperidin-4-yl)methanamine
SMILESc1cnc(N2CCC(CNC[C@@H]3COc4ccccc4O3)CC2)nc1
InChIInChI=1S/C19H24N4O2/c1-2-5-18-17(4-1)24-14-16(25-18)13-20-12-15-6-10-23(11-7-15)19-21-8-3-9-22-19/h1-5,8-9,15-16,20H,6-7,10-14H2/t16-/m1/s1
InChIKeyLMMWPOUOKPRTGA-MRXNPFEDSA-N
MW340.43 g/mol
LogP2.12
Rot. Bonds5

About N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(1-pyrimidin-2-ylpiperidin-4-yl)methanamine

N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(1-pyrimidin-2-ylpiperidin-4-yl)methanamine (PubChem CID 10807090) has the molecular formula C19H24N4O2 and a molecular weight of 340.43 g/mol. Its IUPAC name is N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(1-pyrimidin-2-ylpiperidin-4-yl)methanamine.

Molecular Properties

Compound NameN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(1-pyrimidin-2-ylpiperidin-4-yl)methanamine
PubChem CID10807090
Molecular FormulaC19H24N4O2
Molecular Weight340.43 g/mol
Exact Mass340.19
IUPAC NameN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(1-pyrimidin-2-ylpiperidin-4-yl)methanamine
SMILESc1cnc(N2CCC(CNC[C@@H]3COc4ccccc4O3)CC2)nc1
InChIInChI=1S/C19H24N4O2/c1-2-5-18-17(4-1)24-14-16(25-18)13-20-12-15-6-10-23(11-7-15)19-21-8-3-9-22-19/h1-5,8-9,15-16,20H,6-7,10-14H2/t16-/m1/s1
InChIKeyLMMWPOUOKPRTGA-MRXNPFEDSA-N
XLogP2.12
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(1-pyrimidin-2-ylpiperidin-4-yl)methanamine?
The IUPAC name of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(1-pyrimidin-2-ylpiperidin-4-yl)methanamine (CID 10807090) is N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(1-pyrimidin-2-ylpiperidin-4-yl)methanamine.
What is the SMILES notation for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(1-pyrimidin-2-ylpiperidin-4-yl)methanamine?
The canonical SMILES for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(1-pyrimidin-2-ylpiperidin-4-yl)methanamine is c1cnc(N2CCC(CNC[C@@H]3COc4ccccc4O3)CC2)nc1.
What is the InChIKey of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(1-pyrimidin-2-ylpiperidin-4-yl)methanamine?
The InChIKey is LMMWPOUOKPRTGA-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H24N4O2/c1-2-5-18-17(4-1)24-14-16(25-18)13-20-12-15-6-10-23(11-7-15)19-21-8-3-9-22-19/h1-5,8-9,15-16,20H,6-7,10-14H2/t16-/m1/s1.
What are the key properties of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(1-pyrimidin-2-ylpiperidin-4-yl)methanamine?
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(1-pyrimidin-2-ylpiperidin-4-yl)methanamine has a molecular weight of 340.43 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(1-pyrimidin-2-ylpiperidin-4-yl)methanamine is sourced from PubChem (CID 10807090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).