7-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-3-methyl-2H-pyrimido[5,4-e][1,3]oxazin-4-one

C18H21N5O2 — CID 138530967

IUPAC7-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-3-methyl-2H-pyrimido[5,4-e][1,3]oxazin-4-one
SMILESCN1COc2nc(Nc3ccc4c(c3)CNCC4(C)C)ncc2C1=O
InChIInChI=1S/C18H21N5O2/c1-18(2)9-19-7-11-6-12(4-5-14(11)18)21-17-20-8-13-15(22-17)25-10-23(3)16(13)24/h4-6,8,19H,7,9-10H2,1-3H3,(H,20,21,22)
InChIKeyAZVLLYUABDWUIA-UHFFFAOYSA-N
MW339.40 g/mol
LogP2.02
Rot. Bonds2

About 7-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-3-methyl-2H-pyrimido[5,4-e][1,3]oxazin-4-one

7-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-3-methyl-2H-pyrimido[5,4-e][1,3]oxazin-4-one (PubChem CID 138530967) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is 7-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-3-methyl-2H-pyrimido[5,4-e][1,3]oxazin-4-one.

Molecular Properties

Compound Name7-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-3-methyl-2H-pyrimido[5,4-e][1,3]oxazin-4-one
PubChem CID138530967
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC Name7-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-3-methyl-2H-pyrimido[5,4-e][1,3]oxazin-4-one
SMILESCN1COc2nc(Nc3ccc4c(c3)CNCC4(C)C)ncc2C1=O
InChIInChI=1S/C18H21N5O2/c1-18(2)9-19-7-11-6-12(4-5-14(11)18)21-17-20-8-13-15(22-17)25-10-23(3)16(13)24/h4-6,8,19H,7,9-10H2,1-3H3,(H,20,21,22)
InChIKeyAZVLLYUABDWUIA-UHFFFAOYSA-N
XLogP2.02
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

7-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-3-(1H-imidazol-2-yl)-2H-pyrimido[5,4-e][1,3]oxazin-4-one
CID 155201608
3-(2,6-dichlorophenyl)-7-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one
CID 138521445
3-[2-chloro-6-(1-fluoro-2-methylpropan-2-yl)phenyl]-7-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-2H-pyrimido[5,4-e][1,3]thiazin-4-one
CID 155201625
3-(2-chloro-6-isocyanophenyl)-7-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one
CID 164784601
6-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-2-ethyl-1-[6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one
CID 155709256
3-(2,6-dichlorophenyl)-7-[(1-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one
CID 155205481
3-(2,6-dichlorophenyl)-7-[(1-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one
CID 138531221
N-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-amine
CID 118031584
7-[(5-acetyl-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]-3-(2,6-dichlorophenyl)-2H-pyrimido[5,4-e][1,3]oxazin-4-one
CID 138530951
4-[[2-(2-cyanopropan-2-yl)-4-pyridinyl]amino]-2-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-N-propan-2-ylpyrimidine-5-carboxamide
CID 155709595
7-(4-piperazin-1-ylanilino)-3-propan-2-yl-2H-pyrimido[5,4-e][1,3]oxazin-4-one
CID 138530946
3-(2,6-dichlorophenyl)-7-[(2-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one
CID 155205488

Frequently Asked Questions

What is the IUPAC name of 7-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-3-methyl-2H-pyrimido[5,4-e][1,3]oxazin-4-one?
The IUPAC name of 7-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-3-methyl-2H-pyrimido[5,4-e][1,3]oxazin-4-one (CID 138530967) is 7-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-3-methyl-2H-pyrimido[5,4-e][1,3]oxazin-4-one.
What is the SMILES notation for 7-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-3-methyl-2H-pyrimido[5,4-e][1,3]oxazin-4-one?
The canonical SMILES for 7-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-3-methyl-2H-pyrimido[5,4-e][1,3]oxazin-4-one is CN1COc2nc(Nc3ccc4c(c3)CNCC4(C)C)ncc2C1=O.
What is the InChIKey of 7-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-3-methyl-2H-pyrimido[5,4-e][1,3]oxazin-4-one?
The InChIKey is AZVLLYUABDWUIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2/c1-18(2)9-19-7-11-6-12(4-5-14(11)18)21-17-20-8-13-15(22-17)25-10-23(3)16(13)24/h4-6,8,19H,7,9-10H2,1-3H3,(H,20,21,22).
What are the key properties of 7-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-3-methyl-2H-pyrimido[5,4-e][1,3]oxazin-4-one?
7-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-3-methyl-2H-pyrimido[5,4-e][1,3]oxazin-4-one has a molecular weight of 339.40 g/mol, XLogP of 2.02, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-3-methyl-2H-pyrimido[5,4-e][1,3]oxazin-4-one is sourced from PubChem (CID 138530967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).