(2S,3S)-2-methyl-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C21H19N3O4 — CID 136804360

IUPAC(2S,3S)-2-methyl-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCc1cc(=O)[nH]c(-c2cccc(NC(=O)[C@H]3Oc4ccccc4O[C@H]3C)c2)n1
InChIInChI=1S/C21H19N3O4/c1-12-10-18(25)24-20(22-12)14-6-5-7-15(11-14)23-21(26)19-13(2)27-16-8-3-4-9-17(16)28-19/h3-11,13,19H,1-2H3,(H,23,26)(H,22,24,25)/t13-,19-/m0/s1
InChIKeyYNXQYKPVFMJEQD-DJJJIMSYSA-N
MW377.40 g/mol
LogP2.91
Rot. Bonds3

About (2S,3S)-2-methyl-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(2S,3S)-2-methyl-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 136804360) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is (2S,3S)-2-methyl-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(2S,3S)-2-methyl-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID136804360
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC Name(2S,3S)-2-methyl-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCc1cc(=O)[nH]c(-c2cccc(NC(=O)[C@H]3Oc4ccccc4O[C@H]3C)c2)n1
InChIInChI=1S/C21H19N3O4/c1-12-10-18(25)24-20(22-12)14-6-5-7-15(11-14)23-21(26)19-13(2)27-16-8-3-4-9-17(16)28-19/h3-11,13,19H,1-2H3,(H,23,26)(H,22,24,25)/t13-,19-/m0/s1
InChIKeyYNXQYKPVFMJEQD-DJJJIMSYSA-N
XLogP2.91
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]cyclohexanecarboxamide
CID 136734003
(2S,3S)-2-methyl-N-(3-methylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41291682
2-hydroxy-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]cyclopentane-1-carboxamide
CID 136741983
cis-(1S,3R)-2,2-dimethyl-3-[[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 136887824
(2R,3S)-2-methyl-N-[3-(1-methyltetrazol-5-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 26124952
(1S)-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]cyclohex-3-ene-1-carboxamide
CID 136733997
2,6-dimethoxy-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]benzamide
CID 136773095
(2S,3S)-2-methyl-N-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7246479
(2S,3R)-N-(3-chlorophenyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7393448
4,5-dimethyl-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]thiophene-2-carboxamide
CID 136731179
4-methyl-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-2-oxochromene-3-carboxamide
CID 136512991
(2S,3R)-N-(3-ethynylphenyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 97310718

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-methyl-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (2S,3S)-2-methyl-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 136804360) is (2S,3S)-2-methyl-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (2S,3S)-2-methyl-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (2S,3S)-2-methyl-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is Cc1cc(=O)[nH]c(-c2cccc(NC(=O)[C@H]3Oc4ccccc4O[C@H]3C)c2)n1.
What is the InChIKey of (2S,3S)-2-methyl-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is YNXQYKPVFMJEQD-DJJJIMSYSA-N. The full InChI is InChI=1S/C21H19N3O4/c1-12-10-18(25)24-20(22-12)14-6-5-7-15(11-14)23-21(26)19-13(2)27-16-8-3-4-9-17(16)28-19/h3-11,13,19H,1-2H3,(H,23,26)(H,22,24,25)/t13-,19-/m0/s1.
What are the key properties of (2S,3S)-2-methyl-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(2S,3S)-2-methyl-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 377.40 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-methyl-N-[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 136804360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).