(9S)-3-amino-9-(2-methylphenyl)-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione

C18H16N4O2 — CID 135895004

IUPAC(9S)-3-amino-9-(2-methylphenyl)-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione
SMILESCc1ccccc1[C@@H]1CC(=O)c2cnc3nc(N)[nH]c(=O)c3c2C1
InChIInChI=1S/C18H16N4O2/c1-9-4-2-3-5-11(9)10-6-12-13(14(23)7-10)8-20-16-15(12)17(24)22-18(19)21-16/h2-5,8,10H,6-7H2,1H3,(H3,19,20,21,22,24)/t10-/m0/s1
InChIKeyWGGNVJDUBPDVMK-JTQLQIEISA-N
MW320.35 g/mol
LogP2.12
Rot. Bonds1

About (9S)-3-amino-9-(2-methylphenyl)-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione

(9S)-3-amino-9-(2-methylphenyl)-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione (PubChem CID 135895004) has the molecular formula C18H16N4O2 and a molecular weight of 320.35 g/mol. Its IUPAC name is (9S)-3-amino-9-(2-methylphenyl)-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione.

Molecular Properties

Compound Name(9S)-3-amino-9-(2-methylphenyl)-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione
PubChem CID135895004
Molecular FormulaC18H16N4O2
Molecular Weight320.35 g/mol
Exact Mass320.13
IUPAC Name(9S)-3-amino-9-(2-methylphenyl)-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione
SMILESCc1ccccc1[C@@H]1CC(=O)c2cnc3nc(N)[nH]c(=O)c3c2C1
InChIInChI=1S/C18H16N4O2/c1-9-4-2-3-5-11(9)10-6-12-13(14(23)7-10)8-20-16-15(12)17(24)22-18(19)21-16/h2-5,8,10H,6-7H2,1H3,(H3,19,20,21,22,24)/t10-/m0/s1
InChIKeyWGGNVJDUBPDVMK-JTQLQIEISA-N
XLogP2.12
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (9S)-3-amino-9-(2-methylphenyl)-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione with MolForge

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Related Compounds

(9R)-3-amino-9-(4-methoxyphenyl)-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione
CID 135894999
(9S)-3-amino-9-(4-propan-2-ylphenyl)-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione
CID 135895000
(8R)-8-(2-methylphenyl)-2-phenyl-3,7,8,9-tetrahydropyrazolo[3,4-c]isoquinoline-1,6-dione
CID 41178199
ethyl 1-[(9S)-9-(2-hydroxyphenyl)-1,7-dioxo-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinolin-3-yl]piperidine-4-carboxylate
CID 136827887
(9R)-9-(2-hydroxyphenyl)-3-(2-methoxyanilino)-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione
CID 136827880
(9S)-9-phenyl-3-(2-phenylethylamino)-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione
CID 135881824
2-(benzylamino)-7-(2-methylphenyl)-7,8-dihydro-6H-quinazolin-5-one
CID 16584123
(6R)-6-(2-methylphenyl)-1,5,6,7-tetrahydroindazol-4-one
CID 41386744
(7S)-7-(2-methylphenyl)-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one
CID 28629651
2-methyl-8-(2-methylphenyl)-8,9-dihydro-7H-pyrazolo[1,5-a]quinazolin-6-one
CID 66506038
(8S)-2-methyl-8-(2-methylphenyl)-3-phenyl-8,9-dihydro-7H-pyrazolo[1,5-a]quinazolin-6-one
CID 40769132
3-amino-7,8,9,10-tetrahydro-2H-pyrimido[4,5-c][2,7]naphthyridin-1-one
CID 135818395

Frequently Asked Questions

What is the IUPAC name of (9S)-3-amino-9-(2-methylphenyl)-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione?
The IUPAC name of (9S)-3-amino-9-(2-methylphenyl)-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione (CID 135895004) is (9S)-3-amino-9-(2-methylphenyl)-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione.
What is the SMILES notation for (9S)-3-amino-9-(2-methylphenyl)-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione?
The canonical SMILES for (9S)-3-amino-9-(2-methylphenyl)-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione is Cc1ccccc1[C@@H]1CC(=O)c2cnc3nc(N)[nH]c(=O)c3c2C1.
What is the InChIKey of (9S)-3-amino-9-(2-methylphenyl)-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione?
The InChIKey is WGGNVJDUBPDVMK-JTQLQIEISA-N. The full InChI is InChI=1S/C18H16N4O2/c1-9-4-2-3-5-11(9)10-6-12-13(14(23)7-10)8-20-16-15(12)17(24)22-18(19)21-16/h2-5,8,10H,6-7H2,1H3,(H3,19,20,21,22,24)/t10-/m0/s1.
What are the key properties of (9S)-3-amino-9-(2-methylphenyl)-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione?
(9S)-3-amino-9-(2-methylphenyl)-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione has a molecular weight of 320.35 g/mol, XLogP of 2.12, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-3-amino-9-(2-methylphenyl)-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione is sourced from PubChem (CID 135895004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).