N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-6-pyrimidin-5-ylpyridine-3-carboxamide

C20H18N4O3 — CID 95220189

IUPACN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-6-pyrimidin-5-ylpyridine-3-carboxamide
SMILESCN(C[C@H]1COc2ccccc2O1)C(=O)c1ccc(-c2cncnc2)nc1
InChIInChI=1S/C20H18N4O3/c1-24(11-16-12-26-18-4-2-3-5-19(18)27-16)20(25)14-6-7-17(23-10-14)15-8-21-13-22-9-15/h2-10,13,16H,11-12H2,1H3/t16-/m0/s1
InChIKeyWRBVKGTYNNAKDL-INIZCTEOSA-N
MW362.39 g/mol
LogP2.45
Rot. Bonds4

About N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-6-pyrimidin-5-ylpyridine-3-carboxamide

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-6-pyrimidin-5-ylpyridine-3-carboxamide (PubChem CID 95220189) has the molecular formula C20H18N4O3 and a molecular weight of 362.39 g/mol. Its IUPAC name is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-6-pyrimidin-5-ylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-6-pyrimidin-5-ylpyridine-3-carboxamide
PubChem CID95220189
Molecular FormulaC20H18N4O3
Molecular Weight362.39 g/mol
Exact Mass362.14
IUPAC NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-6-pyrimidin-5-ylpyridine-3-carboxamide
SMILESCN(C[C@H]1COc2ccccc2O1)C(=O)c1ccc(-c2cncnc2)nc1
InChIInChI=1S/C20H18N4O3/c1-24(11-16-12-26-18-4-2-3-5-19(18)27-16)20(25)14-6-7-17(23-10-14)15-8-21-13-22-9-15/h2-10,13,16H,11-12H2,1H3/t16-/m0/s1
InChIKeyWRBVKGTYNNAKDL-INIZCTEOSA-N
XLogP2.45
TPSA77.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-6-pyridin-3-ylpyridine-3-carboxamide
CID 95204163
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-6-pyrimidin-5-ylpyridine-2-carboxamide
CID 124968367
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-6-(2,3-dimethylphenyl)-N-methylpyridine-3-carboxamide
CID 95202806
5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylcarbamoyl]pyridine-2-carboxylic acid
CID 125149975
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-6-[2-hydroxyethyl(methyl)amino]-N-methylpyridine-3-carboxamide
CID 95209495
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6-[2-hydroxyethyl(methyl)amino]-N-methylpyridine-3-carboxamide
CID 56746018
6-(azepan-1-yl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylpyridine-3-carboxamide
CID 39556788
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-6-imidazol-1-yl-N-methylpyridine-3-carboxamide
CID 31985384
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6-imidazol-1-yl-N-methylpyridine-3-carboxamide
CID 47021778
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
CID 110090655
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methoxy-N,4-dimethylbenzamide
CID 51230534
4-(difluoromethoxy)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylbenzamide
CID 31975786

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-6-pyrimidin-5-ylpyridine-3-carboxamide?
The IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-6-pyrimidin-5-ylpyridine-3-carboxamide (CID 95220189) is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-6-pyrimidin-5-ylpyridine-3-carboxamide.
What is the SMILES notation for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-6-pyrimidin-5-ylpyridine-3-carboxamide?
The canonical SMILES for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-6-pyrimidin-5-ylpyridine-3-carboxamide is CN(C[C@H]1COc2ccccc2O1)C(=O)c1ccc(-c2cncnc2)nc1.
What is the InChIKey of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-6-pyrimidin-5-ylpyridine-3-carboxamide?
The InChIKey is WRBVKGTYNNAKDL-INIZCTEOSA-N. The full InChI is InChI=1S/C20H18N4O3/c1-24(11-16-12-26-18-4-2-3-5-19(18)27-16)20(25)14-6-7-17(23-10-14)15-8-21-13-22-9-15/h2-10,13,16H,11-12H2,1H3/t16-/m0/s1.
What are the key properties of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-6-pyrimidin-5-ylpyridine-3-carboxamide?
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-6-pyrimidin-5-ylpyridine-3-carboxamide has a molecular weight of 362.39 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-6-pyrimidin-5-ylpyridine-3-carboxamide is sourced from PubChem (CID 95220189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).