[4-anilino-2-(1,3-benzodioxol-5-yl)pyrimidin-5-yl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone

C24H24N4O4 — CID 93019561

IUPAC[4-anilino-2-(1,3-benzodioxol-5-yl)pyrimidin-5-yl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
SMILESC[C@@H]1CN(C(=O)c2cnc(-c3ccc4c(c3)OCO4)nc2Nc2ccccc2)C[C@H](C)O1
InChIInChI=1S/C24H24N4O4/c1-15-12-28(13-16(2)32-15)24(29)19-11-25-22(17-8-9-20-21(10-17)31-14-30-20)27-23(19)26-18-6-4-3-5-7-18/h3-11,15-16H,12-14H2,1-2H3,(H,25,26,27)/t15-,16+
InChIKeyIUAPSJYMLKIQFN-IYBDPMFKSA-N
MW432.48 g/mol
LogP3.87
Rot. Bonds4

About [4-anilino-2-(1,3-benzodioxol-5-yl)pyrimidin-5-yl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone

[4-anilino-2-(1,3-benzodioxol-5-yl)pyrimidin-5-yl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone (PubChem CID 93019561) has the molecular formula C24H24N4O4 and a molecular weight of 432.48 g/mol. Its IUPAC name is [4-anilino-2-(1,3-benzodioxol-5-yl)pyrimidin-5-yl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone.

Molecular Properties

Compound Name[4-anilino-2-(1,3-benzodioxol-5-yl)pyrimidin-5-yl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
PubChem CID93019561
Molecular FormulaC24H24N4O4
Molecular Weight432.48 g/mol
Exact Mass432.18
IUPAC Name[4-anilino-2-(1,3-benzodioxol-5-yl)pyrimidin-5-yl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
SMILESC[C@@H]1CN(C(=O)c2cnc(-c3ccc4c(c3)OCO4)nc2Nc2ccccc2)C[C@H](C)O1
InChIInChI=1S/C24H24N4O4/c1-15-12-28(13-16(2)32-15)24(29)19-11-25-22(17-8-9-20-21(10-17)31-14-30-20)27-23(19)26-18-6-4-3-5-7-18/h3-11,15-16H,12-14H2,1-2H3,(H,25,26,27)/t15-,16+
InChIKeyIUAPSJYMLKIQFN-IYBDPMFKSA-N
XLogP3.87
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[4-anilino-2-(1,3-benzodioxol-5-yl)pyrimidin-5-yl]-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 93019562
[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-5-yl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 95277481
1,3-benzodioxol-5-yl-(2-benzyl-6-methylmorpholin-4-yl)methanone
CID 110644171
(1-aminoisoquinolin-4-yl)-(2,6-dimethylmorpholin-4-yl)methanone
CID 106770126
[(2R,6R)-2,6-dimethylmorpholin-4-yl]-(4-phenylphenyl)methanone
CID 7316313
(2,6-dimethylmorpholin-4-yl)-(4-phenylphenyl)methanone
CID 3118736
[2-[2-(2,6-dimethylmorpholine-4-carbonyl)phenyl]phenyl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 23968528
(2R)-2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-1-one
CID 25414674
N-(2,6-dimethylmorpholine-4-carbothioyl)-1,3-benzodioxole-5-carboxamide
CID 18823179
(2S)-2-(1,3-benzodioxol-5-ylamino)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one
CID 25360335
(2S)-2-(1,3-benzodioxol-5-ylamino)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one
CID 25360336
(2,6-dimethylmorpholin-4-yl)-(2-phenylquinolin-4-yl)methanone
CID 2873550

Frequently Asked Questions

What is the IUPAC name of [4-anilino-2-(1,3-benzodioxol-5-yl)pyrimidin-5-yl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone?
The IUPAC name of [4-anilino-2-(1,3-benzodioxol-5-yl)pyrimidin-5-yl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone (CID 93019561) is [4-anilino-2-(1,3-benzodioxol-5-yl)pyrimidin-5-yl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone.
What is the SMILES notation for [4-anilino-2-(1,3-benzodioxol-5-yl)pyrimidin-5-yl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone?
The canonical SMILES for [4-anilino-2-(1,3-benzodioxol-5-yl)pyrimidin-5-yl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone is C[C@@H]1CN(C(=O)c2cnc(-c3ccc4c(c3)OCO4)nc2Nc2ccccc2)C[C@H](C)O1.
What is the InChIKey of [4-anilino-2-(1,3-benzodioxol-5-yl)pyrimidin-5-yl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone?
The InChIKey is IUAPSJYMLKIQFN-IYBDPMFKSA-N. The full InChI is InChI=1S/C24H24N4O4/c1-15-12-28(13-16(2)32-15)24(29)19-11-25-22(17-8-9-20-21(10-17)31-14-30-20)27-23(19)26-18-6-4-3-5-7-18/h3-11,15-16H,12-14H2,1-2H3,(H,25,26,27)/t15-,16+.
What are the key properties of [4-anilino-2-(1,3-benzodioxol-5-yl)pyrimidin-5-yl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone?
[4-anilino-2-(1,3-benzodioxol-5-yl)pyrimidin-5-yl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone has a molecular weight of 432.48 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-anilino-2-(1,3-benzodioxol-5-yl)pyrimidin-5-yl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone is sourced from PubChem (CID 93019561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).