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

C20H20N4O2 — CID 135895000

IUPAC(9S)-3-amino-9-(4-propan-2-ylphenyl)-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione
SMILESCC(C)c1ccc([C@@H]2CC(=O)c3cnc4nc(N)[nH]c(=O)c4c3C2)cc1
InChIInChI=1S/C20H20N4O2/c1-10(2)11-3-5-12(6-4-11)13-7-14-15(16(25)8-13)9-22-18-17(14)19(26)24-20(21)23-18/h3-6,9-10,13H,7-8H2,1-2H3,(H3,21,22,23,24,26)/t13-/m0/s1
InChIKeyZTSZIFZXFBDFBN-ZDUSSCGKSA-N
MW348.41 g/mol
LogP2.94
Rot. Bonds2

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

(9S)-3-amino-9-(4-propan-2-ylphenyl)-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione (PubChem CID 135895000) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is (9S)-3-amino-9-(4-propan-2-ylphenyl)-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione.

Molecular Properties

Compound Name(9S)-3-amino-9-(4-propan-2-ylphenyl)-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione
PubChem CID135895000
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Name(9S)-3-amino-9-(4-propan-2-ylphenyl)-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione
SMILESCC(C)c1ccc([C@@H]2CC(=O)c3cnc4nc(N)[nH]c(=O)c4c3C2)cc1
InChIInChI=1S/C20H20N4O2/c1-10(2)11-3-5-12(6-4-11)13-7-14-15(16(25)8-13)9-22-18-17(14)19(26)24-20(21)23-18/h3-6,9-10,13H,7-8H2,1-2H3,(H3,21,22,23,24,26)/t13-/m0/s1
InChIKeyZTSZIFZXFBDFBN-ZDUSSCGKSA-N
XLogP2.94
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-(2-methylphenyl)-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione
CID 135895004
4-(3-methoxypropyl)-9-(4-propan-2-ylphenyl)-9,10-dihydro-8H-pyrimido[4,5-c]isoquinoline-1,3,7-trione
CID 43854566
(9R)-9-(4-chlorophenyl)-3-morpholin-4-yl-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione
CID 135904365
(9S)-9-phenyl-3-(2-phenylethylamino)-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione
CID 135881824
2-(3,5-dimethylpiperidin-1-yl)-7-(4-propan-2-ylphenyl)-7,8-dihydro-6H-quinazolin-5-one
CID 3987266
4-methyl-N-[(7R)-5-oxo-7-(4-propan-2-ylphenyl)-7,8-dihydro-6H-quinazolin-2-yl]benzamide
CID 2005385
N-[(7R)-5-oxo-7-(4-propan-2-ylphenyl)-7,8-dihydro-6H-quinazolin-2-yl]-2-phenylacetamide
CID 2021087
8-(4-propan-2-ylphenyl)-8,9-dihydro-7H-[1,2,4]triazolo[1,5-a]quinazolin-6-one
CID 66506072
3-methyl-N-[(7S)-5-oxo-7-(4-propan-2-ylphenyl)-7,8-dihydro-6H-quinazolin-2-yl]benzamide
CID 2026558
(7S)-2-(4-ethylpiperazin-4-ium-1-yl)-7-(4-propan-2-ylphenyl)-7,8-dihydro-6H-quinazolin-5-one
CID 2035840
(7S)-2-(furan-2-ylmethylamino)-7-(4-propan-2-ylphenyl)-7,8-dihydro-6H-quinazolin-5-one
CID 2016380

Frequently Asked Questions

What is the IUPAC name of (9S)-3-amino-9-(4-propan-2-ylphenyl)-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione?
The IUPAC name of (9S)-3-amino-9-(4-propan-2-ylphenyl)-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione (CID 135895000) is (9S)-3-amino-9-(4-propan-2-ylphenyl)-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione.
What is the SMILES notation for (9S)-3-amino-9-(4-propan-2-ylphenyl)-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione?
The canonical SMILES for (9S)-3-amino-9-(4-propan-2-ylphenyl)-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione is CC(C)c1ccc([C@@H]2CC(=O)c3cnc4nc(N)[nH]c(=O)c4c3C2)cc1.
What is the InChIKey of (9S)-3-amino-9-(4-propan-2-ylphenyl)-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione?
The InChIKey is ZTSZIFZXFBDFBN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H20N4O2/c1-10(2)11-3-5-12(6-4-11)13-7-14-15(16(25)8-13)9-22-18-17(14)19(26)24-20(21)23-18/h3-6,9-10,13H,7-8H2,1-2H3,(H3,21,22,23,24,26)/t13-/m0/s1.
What are the key properties of (9S)-3-amino-9-(4-propan-2-ylphenyl)-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione?
(9S)-3-amino-9-(4-propan-2-ylphenyl)-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione has a molecular weight of 348.41 g/mol, XLogP of 2.94, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-3-amino-9-(4-propan-2-ylphenyl)-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinoline-1,7-dione is sourced from PubChem (CID 135895000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).