N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-1,3-benzodioxole-5-carboxamide

C18H21N5O4 — CID 70702890

IUPACN-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCCNc1cc(N2CCOCC2)ncn1)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H21N5O4/c24-18(13-1-2-14-15(9-13)27-12-26-14)20-4-3-19-16-10-17(22-11-21-16)23-5-7-25-8-6-23/h1-2,9-11H,3-8,12H2,(H,20,24)(H,19,21,22)
InChIKeyQUDOPDDPDZUKNH-UHFFFAOYSA-N
MW371.40 g/mol
LogP0.88
Rot. Bonds6

About N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-1,3-benzodioxole-5-carboxamide

N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 70702890) has the molecular formula C18H21N5O4 and a molecular weight of 371.40 g/mol. Its IUPAC name is N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID70702890
Molecular FormulaC18H21N5O4
Molecular Weight371.40 g/mol
Exact Mass371.16
IUPAC NameN-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCCNc1cc(N2CCOCC2)ncn1)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H21N5O4/c24-18(13-1-2-14-15(9-13)27-12-26-14)20-4-3-19-16-10-17(22-11-21-16)23-5-7-25-8-6-23/h1-2,9-11H,3-8,12H2,(H,20,24)(H,19,21,22)
InChIKeyQUDOPDDPDZUKNH-UHFFFAOYSA-N
XLogP0.88
TPSA97.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-iodo-N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]benzamide
CID 122328145
3-fluoro-4-methyl-N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]benzamide
CID 122327988
4-methylsulfanyl-N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]benzamide
CID 122328012
N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-4-(trifluoromethoxy)benzamide
CID 122327974
N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]-1,3-benzodioxole-5-carboxamide
CID 122321037
2-cyclopropyl-N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]acetamide
CID 122327986
N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-2-nitrobenzamide
CID 122328147
N-[2-(4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 42099739
2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethanol
CID 24880632
2-(1,3-dioxoisoindol-2-yl)-N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]acetamide
CID 122327950
5-(furan-2-yl)-N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-1,2-oxazole-3-carboxamide
CID 122327907
2-(4-fluorophenoxy)-N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]acetamide
CID 122327933

Frequently Asked Questions

What is the IUPAC name of N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-1,3-benzodioxole-5-carboxamide (CID 70702890) is N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-1,3-benzodioxole-5-carboxamide is O=C(NCCNc1cc(N2CCOCC2)ncn1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is QUDOPDDPDZUKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O4/c24-18(13-1-2-14-15(9-13)27-12-26-14)20-4-3-19-16-10-17(22-11-21-16)23-5-7-25-8-6-23/h1-2,9-11H,3-8,12H2,(H,20,24)(H,19,21,22).
What are the key properties of N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-1,3-benzodioxole-5-carboxamide?
N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 371.40 g/mol, XLogP of 0.88, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 70702890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).