6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-phenylpyrido[3,2-d]pyrimidin-2-amine

C22H18N4O2 — CID 68911046

IUPAC6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-phenylpyrido[3,2-d]pyrimidin-2-amine
SMILESNc1nc(-c2ccccc2)c2nc(-c3ccc4c(c3)OCCCO4)ccc2n1
InChIInChI=1S/C22H18N4O2/c23-22-25-17-9-8-16(15-7-10-18-19(13-15)28-12-4-11-27-18)24-21(17)20(26-22)14-5-2-1-3-6-14/h1-3,5-10,13H,4,11-12H2,(H2,23,25,26)
InChIKeyNMPMGSOKGNBIKI-UHFFFAOYSA-N
MW370.41 g/mol
LogP4.10
Rot. Bonds2

About 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-phenylpyrido[3,2-d]pyrimidin-2-amine

6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-phenylpyrido[3,2-d]pyrimidin-2-amine (PubChem CID 68911046) has the molecular formula C22H18N4O2 and a molecular weight of 370.41 g/mol. Its IUPAC name is 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-phenylpyrido[3,2-d]pyrimidin-2-amine.

Molecular Properties

Compound Name6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-phenylpyrido[3,2-d]pyrimidin-2-amine
PubChem CID68911046
Molecular FormulaC22H18N4O2
Molecular Weight370.41 g/mol
Exact Mass370.14
IUPAC Name6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-phenylpyrido[3,2-d]pyrimidin-2-amine
SMILESNc1nc(-c2ccccc2)c2nc(-c3ccc4c(c3)OCCCO4)ccc2n1
InChIInChI=1S/C22H18N4O2/c23-22-25-17-9-8-16(15-7-10-18-19(13-15)28-12-4-11-27-18)24-21(17)20(26-22)14-5-2-1-3-6-14/h1-3,5-10,13H,4,11-12H2,(H2,23,25,26)
InChIKeyNMPMGSOKGNBIKI-UHFFFAOYSA-N
XLogP4.10
TPSA83.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-phenylpyrido[3,2-d]pyrimidin-2-amine with MolForge

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Related Compounds

6-(4-ethenylphenyl)-4-phenylpyrido[3,2-d]pyrimidin-2-amine
CID 68914225
3-(2-amino-4-phenylpyrido[3,2-d]pyrimidin-6-yl)-N,N-dimethylbenzamide
CID 68913326
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenyl-1,3-thiazole
CID 9320259
6-(4-fluorophenyl)-4-naphthalen-2-ylpyrido[3,2-d]pyrimidin-2-amine
CID 68913112
6-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-4-phenylpyrido[3,2-d]pyrimidin-2-amine
CID 68912858
6-(6-chloro-5-methyl-3-pyridinyl)-4-phenylpyrido[3,2-d]pyrimidin-2-amine
CID 87621094
6-(1-benzothiophen-3-yl)-4-phenylpyrido[3,2-d]pyrimidin-2-amine
CID 68910536
4-[3-(2-amino-4-phenylpyrido[3,2-d]pyrimidin-6-yl)anilino]-4-oxobutanoic acid
CID 68912338
6-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]-4-phenylpyrido[3,2-d]pyrimidin-2-amine
CID 68912505
methyl 2-(2-amino-4-phenylpyrido[3,2-d]pyrimidin-6-yl)benzoate
CID 68916021
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole-2,5-diamine
CID 82342225
2-chloro-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrimidine
CID 79072757

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-phenylpyrido[3,2-d]pyrimidin-2-amine?
The IUPAC name of 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-phenylpyrido[3,2-d]pyrimidin-2-amine (CID 68911046) is 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-phenylpyrido[3,2-d]pyrimidin-2-amine.
What is the SMILES notation for 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-phenylpyrido[3,2-d]pyrimidin-2-amine?
The canonical SMILES for 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-phenylpyrido[3,2-d]pyrimidin-2-amine is Nc1nc(-c2ccccc2)c2nc(-c3ccc4c(c3)OCCCO4)ccc2n1.
What is the InChIKey of 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-phenylpyrido[3,2-d]pyrimidin-2-amine?
The InChIKey is NMPMGSOKGNBIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O2/c23-22-25-17-9-8-16(15-7-10-18-19(13-15)28-12-4-11-27-18)24-21(17)20(26-22)14-5-2-1-3-6-14/h1-3,5-10,13H,4,11-12H2,(H2,23,25,26).
What are the key properties of 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-phenylpyrido[3,2-d]pyrimidin-2-amine?
6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-phenylpyrido[3,2-d]pyrimidin-2-amine has a molecular weight of 370.41 g/mol, XLogP of 4.10, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-phenylpyrido[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 68911046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).