N-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine

C18H22N4O3 — CID 91641615

IUPACN-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
SMILESc1nc(N2CCOCC2)ncc1CNc1ccc2c(c1)OCCCO2
InChIInChI=1S/C18H22N4O3/c1-6-24-16-3-2-15(10-17(16)25-7-1)19-11-14-12-20-18(21-13-14)22-4-8-23-9-5-22/h2-3,10,12-13,19H,1,4-9,11H2
InChIKeyXOVCMYZPNHGZLB-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.09
Rot. Bonds4

About N-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine

N-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine (PubChem CID 91641615) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is N-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine.

Molecular Properties

Compound NameN-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
PubChem CID91641615
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC NameN-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
SMILESc1nc(N2CCOCC2)ncc1CNc1ccc2c(c1)OCCCO2
InChIInChI=1S/C18H22N4O3/c1-6-24-16-3-2-15(10-17(16)25-7-1)19-11-14-12-20-18(21-13-14)22-4-8-23-9-5-22/h2-3,10,12-13,19H,1,4-9,11H2
InChIKeyXOVCMYZPNHGZLB-UHFFFAOYSA-N
XLogP2.09
TPSA68.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine?
The IUPAC name of N-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine (CID 91641615) is N-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine.
What is the SMILES notation for N-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine?
The canonical SMILES for N-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine is c1nc(N2CCOCC2)ncc1CNc1ccc2c(c1)OCCCO2.
What is the InChIKey of N-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine?
The InChIKey is XOVCMYZPNHGZLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-6-24-16-3-2-15(10-17(16)25-7-1)19-11-14-12-20-18(21-13-14)22-4-8-23-9-5-22/h2-3,10,12-13,19H,1,4-9,11H2.
What are the key properties of N-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine?
N-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine has a molecular weight of 342.40 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine is sourced from PubChem (CID 91641615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).