2-(methylaminomethyl)-N-(5H-pyrimido[5,4-d][2]benzazepin-2-yl)-1,3-benzoxazol-6-amine

C21H18N6O — CID 156686075

IUPAC2-(methylaminomethyl)-N-(5H-pyrimido[5,4-d][2]benzazepin-2-yl)-1,3-benzoxazol-6-amine
SMILESCNCc1nc2ccc(Nc3ncc4c(n3)-c3ccccc3C=NC4)cc2o1
InChIInChI=1S/C21H18N6O/c1-22-12-19-26-17-7-6-15(8-18(17)28-19)25-21-24-11-14-10-23-9-13-4-2-3-5-16(13)20(14)27-21/h2-9,11,22H,10,12H2,1H3,(H,24,25,27)
InChIKeyZGOALGNINWFLKV-UHFFFAOYSA-N
MW370.42 g/mol
LogP3.68
Rot. Bonds4

About 2-(methylaminomethyl)-N-(5H-pyrimido[5,4-d][2]benzazepin-2-yl)-1,3-benzoxazol-6-amine

2-(methylaminomethyl)-N-(5H-pyrimido[5,4-d][2]benzazepin-2-yl)-1,3-benzoxazol-6-amine (PubChem CID 156686075) has the molecular formula C21H18N6O and a molecular weight of 370.42 g/mol. Its IUPAC name is 2-(methylaminomethyl)-N-(5H-pyrimido[5,4-d][2]benzazepin-2-yl)-1,3-benzoxazol-6-amine.

Molecular Properties

Compound Name2-(methylaminomethyl)-N-(5H-pyrimido[5,4-d][2]benzazepin-2-yl)-1,3-benzoxazol-6-amine
PubChem CID156686075
Molecular FormulaC21H18N6O
Molecular Weight370.42 g/mol
Exact Mass370.15
IUPAC Name2-(methylaminomethyl)-N-(5H-pyrimido[5,4-d][2]benzazepin-2-yl)-1,3-benzoxazol-6-amine
SMILESCNCc1nc2ccc(Nc3ncc4c(n3)-c3ccccc3C=NC4)cc2o1
InChIInChI=1S/C21H18N6O/c1-22-12-19-26-17-7-6-15(8-18(17)28-19)25-21-24-11-14-10-23-9-13-4-2-3-5-16(13)20(14)27-21/h2-9,11,22H,10,12H2,1H3,(H,24,25,27)
InChIKeyZGOALGNINWFLKV-UHFFFAOYSA-N
XLogP3.68
TPSA88.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-iodophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-amine
CID 156686034
N-(5-methyl-1H-pyrazol-3-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-amine
CID 156686090
N-[3-(2,2,6,6-tetramethylpiperidin-4-yl)oxyphenyl]-5H-pyrimido[5,4-d][2]benzazepin-2-amine
CID 156686073
[3-(methylamino)azetidin-1-yl]-[4-(5H-pyrimido[5,4-d][2]benzazepin-2-ylamino)phenyl]methanone
CID 156686081
2-(aminomethyl)-N-[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-1,3-benzoxazol-5-amine;methane
CID 158445847
N-(2-methyl-1H-inden-5-yl)-6-phenyl-5,6-dihydrobenzo[h]quinazolin-2-amine
CID 157222458
2-(4-methylanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 45379491
3-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-ylamino)phenol
CID 59262900
N-[(5-methylfuran-2-yl)methyl]-4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide
CID 59852070
4-[[7-(2-fluoro-6-methoxyphenyl)-9-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid
CID 59758772
N-methyl-1-(5-propyl-1,3-benzoxazol-2-yl)methanamine
CID 82230271
2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 59852249

Frequently Asked Questions

What is the IUPAC name of 2-(methylaminomethyl)-N-(5H-pyrimido[5,4-d][2]benzazepin-2-yl)-1,3-benzoxazol-6-amine?
The IUPAC name of 2-(methylaminomethyl)-N-(5H-pyrimido[5,4-d][2]benzazepin-2-yl)-1,3-benzoxazol-6-amine (CID 156686075) is 2-(methylaminomethyl)-N-(5H-pyrimido[5,4-d][2]benzazepin-2-yl)-1,3-benzoxazol-6-amine.
What is the SMILES notation for 2-(methylaminomethyl)-N-(5H-pyrimido[5,4-d][2]benzazepin-2-yl)-1,3-benzoxazol-6-amine?
The canonical SMILES for 2-(methylaminomethyl)-N-(5H-pyrimido[5,4-d][2]benzazepin-2-yl)-1,3-benzoxazol-6-amine is CNCc1nc2ccc(Nc3ncc4c(n3)-c3ccccc3C=NC4)cc2o1.
What is the InChIKey of 2-(methylaminomethyl)-N-(5H-pyrimido[5,4-d][2]benzazepin-2-yl)-1,3-benzoxazol-6-amine?
The InChIKey is ZGOALGNINWFLKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O/c1-22-12-19-26-17-7-6-15(8-18(17)28-19)25-21-24-11-14-10-23-9-13-4-2-3-5-16(13)20(14)27-21/h2-9,11,22H,10,12H2,1H3,(H,24,25,27).
What are the key properties of 2-(methylaminomethyl)-N-(5H-pyrimido[5,4-d][2]benzazepin-2-yl)-1,3-benzoxazol-6-amine?
2-(methylaminomethyl)-N-(5H-pyrimido[5,4-d][2]benzazepin-2-yl)-1,3-benzoxazol-6-amine has a molecular weight of 370.42 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylaminomethyl)-N-(5H-pyrimido[5,4-d][2]benzazepin-2-yl)-1,3-benzoxazol-6-amine is sourced from PubChem (CID 156686075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).