N-(6,7-dihydro-5H-2,1,3-benzoxadiazol-4-ylideneamino)-6-morpholin-4-yl-2-(2-morpholin-4-ylethoxy)pyrimidin-4-amine

C20H28N8O4 — CID 76663245

IUPACN-(6,7-dihydro-5H-2,1,3-benzoxadiazol-4-ylideneamino)-6-morpholin-4-yl-2-(2-morpholin-4-ylethoxy)pyrimidin-4-amine
SMILESc1c(NN=C2CCCc3nonc32)nc(OCCN2CCOCC2)nc1N1CCOCC1
InChIInChI=1S/C20H28N8O4/c1-2-15(19-16(3-1)25-32-26-19)23-24-17-14-18(28-7-11-30-12-8-28)22-20(21-17)31-13-6-27-4-9-29-10-5-27/h14H,1-13H2,(H,21,22,24)
InChIKeyFLLGEASUCVHHII-UHFFFAOYSA-N
MW444.50 g/mol
LogP0.56
Rot. Bonds7

About N-(6,7-dihydro-5H-2,1,3-benzoxadiazol-4-ylideneamino)-6-morpholin-4-yl-2-(2-morpholin-4-ylethoxy)pyrimidin-4-amine

N-(6,7-dihydro-5H-2,1,3-benzoxadiazol-4-ylideneamino)-6-morpholin-4-yl-2-(2-morpholin-4-ylethoxy)pyrimidin-4-amine (PubChem CID 76663245) has the molecular formula C20H28N8O4 and a molecular weight of 444.50 g/mol. Its IUPAC name is N-(6,7-dihydro-5H-2,1,3-benzoxadiazol-4-ylideneamino)-6-morpholin-4-yl-2-(2-morpholin-4-ylethoxy)pyrimidin-4-amine.

Molecular Properties

Compound NameN-(6,7-dihydro-5H-2,1,3-benzoxadiazol-4-ylideneamino)-6-morpholin-4-yl-2-(2-morpholin-4-ylethoxy)pyrimidin-4-amine
PubChem CID76663245
Molecular FormulaC20H28N8O4
Molecular Weight444.50 g/mol
Exact Mass444.22
IUPAC NameN-(6,7-dihydro-5H-2,1,3-benzoxadiazol-4-ylideneamino)-6-morpholin-4-yl-2-(2-morpholin-4-ylethoxy)pyrimidin-4-amine
SMILESc1c(NN=C2CCCc3nonc32)nc(OCCN2CCOCC2)nc1N1CCOCC1
InChIInChI=1S/C20H28N8O4/c1-2-15(19-16(3-1)25-32-26-19)23-24-17-14-18(28-7-11-30-12-8-28)22-20(21-17)31-13-6-27-4-9-29-10-5-27/h14H,1-13H2,(H,21,22,24)
InChIKeyFLLGEASUCVHHII-UHFFFAOYSA-N
XLogP0.56
TPSA123.26 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.50
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(6,7-dihydro-5H-2,1,3-benzoxadiazol-4-ylideneamino)-6-morpholin-4-yl-2-(2-morpholin-4-ylethoxy)pyrimidin-4-amine?
The IUPAC name of N-(6,7-dihydro-5H-2,1,3-benzoxadiazol-4-ylideneamino)-6-morpholin-4-yl-2-(2-morpholin-4-ylethoxy)pyrimidin-4-amine (CID 76663245) is N-(6,7-dihydro-5H-2,1,3-benzoxadiazol-4-ylideneamino)-6-morpholin-4-yl-2-(2-morpholin-4-ylethoxy)pyrimidin-4-amine.
What is the SMILES notation for N-(6,7-dihydro-5H-2,1,3-benzoxadiazol-4-ylideneamino)-6-morpholin-4-yl-2-(2-morpholin-4-ylethoxy)pyrimidin-4-amine?
The canonical SMILES for N-(6,7-dihydro-5H-2,1,3-benzoxadiazol-4-ylideneamino)-6-morpholin-4-yl-2-(2-morpholin-4-ylethoxy)pyrimidin-4-amine is c1c(NN=C2CCCc3nonc32)nc(OCCN2CCOCC2)nc1N1CCOCC1.
What is the InChIKey of N-(6,7-dihydro-5H-2,1,3-benzoxadiazol-4-ylideneamino)-6-morpholin-4-yl-2-(2-morpholin-4-ylethoxy)pyrimidin-4-amine?
The InChIKey is FLLGEASUCVHHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N8O4/c1-2-15(19-16(3-1)25-32-26-19)23-24-17-14-18(28-7-11-30-12-8-28)22-20(21-17)31-13-6-27-4-9-29-10-5-27/h14H,1-13H2,(H,21,22,24).
What are the key properties of N-(6,7-dihydro-5H-2,1,3-benzoxadiazol-4-ylideneamino)-6-morpholin-4-yl-2-(2-morpholin-4-ylethoxy)pyrimidin-4-amine?
N-(6,7-dihydro-5H-2,1,3-benzoxadiazol-4-ylideneamino)-6-morpholin-4-yl-2-(2-morpholin-4-ylethoxy)pyrimidin-4-amine has a molecular weight of 444.50 g/mol, XLogP of 0.56, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6,7-dihydro-5H-2,1,3-benzoxadiazol-4-ylideneamino)-6-morpholin-4-yl-2-(2-morpholin-4-ylethoxy)pyrimidin-4-amine is sourced from PubChem (CID 76663245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).