4-[(3S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)morpholin-3-yl]-2-methyl-1H-pyrimidin-6-one

C18H21N3O4 — CID 137140075

IUPAC4-[(3S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)morpholin-3-yl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc([C@H]2COCCN2Cc2ccc3c(c2)OCCO3)cc(=O)[nH]1
InChIInChI=1S/C18H21N3O4/c1-12-19-14(9-18(22)20-12)15-11-23-5-4-21(15)10-13-2-3-16-17(8-13)25-7-6-24-16/h2-3,8-9,15H,4-7,10-11H2,1H3,(H,19,20,22)/t15-/m1/s1
InChIKeyPEYHWKFXGONCQO-OAHLLOKOSA-N
MW343.38 g/mol
LogP1.42
Rot. Bonds3

About 4-[(3S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)morpholin-3-yl]-2-methyl-1H-pyrimidin-6-one

4-[(3S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)morpholin-3-yl]-2-methyl-1H-pyrimidin-6-one (PubChem CID 137140075) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is 4-[(3S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)morpholin-3-yl]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(3S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)morpholin-3-yl]-2-methyl-1H-pyrimidin-6-one
PubChem CID137140075
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name4-[(3S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)morpholin-3-yl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc([C@H]2COCCN2Cc2ccc3c(c2)OCCO3)cc(=O)[nH]1
InChIInChI=1S/C18H21N3O4/c1-12-19-14(9-18(22)20-12)15-11-23-5-4-21(15)10-13-2-3-16-17(8-13)25-7-6-24-16/h2-3,8-9,15H,4-7,10-11H2,1H3,(H,19,20,22)/t15-/m1/s1
InChIKeyPEYHWKFXGONCQO-OAHLLOKOSA-N
XLogP1.42
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-4-[(3S)-4-(thiophen-3-ylmethyl)morpholin-3-yl]-1H-pyrimidin-6-one
CID 137030456
2-methyl-4-[4-(thiophen-3-ylmethyl)morpholin-3-yl]-1H-pyrimidin-6-one
CID 136844603
2-methyl-4-[4-(pyridin-3-ylmethyl)morpholin-3-yl]-1H-pyrimidin-6-one
CID 136844568
2-methyl-4-[(3S)-4-[(3-methylthiophen-2-yl)methyl]morpholin-3-yl]-1H-pyrimidin-6-one
CID 137168586
2-methyl-4-[(3R)-4-[(1-methylimidazol-2-yl)methyl]morpholin-3-yl]-1H-pyrimidin-6-one
CID 137145685
4-[(3R)-4-[(3-fluoro-2-pyridinyl)methyl]morpholin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 137052983
4-[(3R)-4-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)morpholin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 137032320
2-methyl-4-[4-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]morpholin-3-yl]-1H-pyrimidin-6-one
CID 136844600
2-methyl-4-[(3S)-4-[2-(5-methylthiophen-2-yl)acetyl]morpholin-3-yl]-1H-pyrimidin-6-one
CID 137149663
4-[(3S)-4-[4-(methoxymethyl)benzoyl]morpholin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 137140093
2-methyl-4-[4-(5-methyl-1,3-oxazole-4-carbonyl)morpholin-3-yl]-1H-pyrimidin-6-one
CID 136844565
4-[(3S)-4-[2-(dimethylamino)pyrimidine-5-carbonyl]morpholin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 137131793

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)morpholin-3-yl]-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(3S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)morpholin-3-yl]-2-methyl-1H-pyrimidin-6-one (CID 137140075) is 4-[(3S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)morpholin-3-yl]-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(3S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)morpholin-3-yl]-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(3S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)morpholin-3-yl]-2-methyl-1H-pyrimidin-6-one is Cc1nc([C@H]2COCCN2Cc2ccc3c(c2)OCCO3)cc(=O)[nH]1.
What is the InChIKey of 4-[(3S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)morpholin-3-yl]-2-methyl-1H-pyrimidin-6-one?
The InChIKey is PEYHWKFXGONCQO-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-12-19-14(9-18(22)20-12)15-11-23-5-4-21(15)10-13-2-3-16-17(8-13)25-7-6-24-16/h2-3,8-9,15H,4-7,10-11H2,1H3,(H,19,20,22)/t15-/m1/s1.
What are the key properties of 4-[(3S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)morpholin-3-yl]-2-methyl-1H-pyrimidin-6-one?
4-[(3S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)morpholin-3-yl]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 343.38 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)morpholin-3-yl]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 137140075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).