(4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2-pyrimidin-2-yl-1,3,4,4a-tetrahydroisoquinolin-6-one

C17H20N4O — CID 153279252

IUPAC(4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2-pyrimidin-2-yl-1,3,4,4a-tetrahydroisoquinolin-6-one
SMILES[C-]#[N+]C1=C[C@]2(C)CN(c3ncccn3)CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/C17H20N4O/c1-16(2)13-6-9-21(15-19-7-5-8-20-15)11-17(13,3)10-12(18-4)14(16)22/h5,7-8,10,13H,6,9,11H2,1-3H3/t13-,17+/m0/s1
InChIKeyFCNVVMRMZOCARC-SUMWQHHRSA-N
MW296.37 g/mol
LogP2.72
Rot. Bonds1

About (4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2-pyrimidin-2-yl-1,3,4,4a-tetrahydroisoquinolin-6-one

(4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2-pyrimidin-2-yl-1,3,4,4a-tetrahydroisoquinolin-6-one (PubChem CID 153279252) has the molecular formula C17H20N4O and a molecular weight of 296.37 g/mol. Its IUPAC name is (4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2-pyrimidin-2-yl-1,3,4,4a-tetrahydroisoquinolin-6-one.

Molecular Properties

Compound Name(4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2-pyrimidin-2-yl-1,3,4,4a-tetrahydroisoquinolin-6-one
PubChem CID153279252
Molecular FormulaC17H20N4O
Molecular Weight296.37 g/mol
Exact Mass296.16
IUPAC Name(4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2-pyrimidin-2-yl-1,3,4,4a-tetrahydroisoquinolin-6-one
SMILES[C-]#[N+]C1=C[C@]2(C)CN(c3ncccn3)CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/C17H20N4O/c1-16(2)13-6-9-21(15-19-7-5-8-20-15)11-17(13,3)10-12(18-4)14(16)22/h5,7-8,10,13H,6,9,11H2,1-3H3/t13-,17+/m0/s1
InChIKeyFCNVVMRMZOCARC-SUMWQHHRSA-N
XLogP2.72
TPSA50.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

2,6-dimethyl-3-(1-pyrimidin-2-ylpiperidin-4-yl)-1~{H}-pyridin-4-one
CID 132274758
7,7-Dimethyl-1'-pyrimidin-4-ylspiro[3,6,8,9-tetrahydropyrazolo[3,4-b]quinoline-4,4'-piperidine]-5-one
CID 177894718
4,4-Dimethyl-6-methylidene-3-pyrimidin-2-ylcyclohex-2-en-1-one
CID 18320157
4,4-Dimethyl-6-methylidene-5-pyrimidin-2-ylcyclohex-2-en-1-one
CID 68981882
4,4-Dimethyl-6-pyrimidin-2-ylcyclohex-2-en-1-one
CID 68981950
4,4-Dimethyl-5-pyrimidin-2-ylcyclohex-2-en-1-one
CID 68983273
(E)-1-(4-pyrimidin-2-ylcyclohex-3-en-1-yl)but-2-en-1-one
CID 70168457
(4aR,8aR)-5,5,8a-trimethyl-2-(2-methylpyrimidin-4-yl)-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
CID 135187273
(4aR,8aR)-5,5,8a-trimethyl-2-(6-methylpyrimidin-4-yl)-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile;hydrochloride
CID 135187369
(4aR,8aS)-5,5,8a-trimethyl-6-oxo-2-pyrimidin-2-yl-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
CID 135187457
(4aS,8aR)-8a-ethyl-5,5-dimethyl-6-oxo-2-pyrimidin-2-yl-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
CID 135187545
(4aR,8aS)-8a-ethyl-5,5-dimethyl-6-oxo-2-pyrimidin-2-yl-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
CID 135187546

Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2-pyrimidin-2-yl-1,3,4,4a-tetrahydroisoquinolin-6-one?
The IUPAC name of (4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2-pyrimidin-2-yl-1,3,4,4a-tetrahydroisoquinolin-6-one (CID 153279252) is (4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2-pyrimidin-2-yl-1,3,4,4a-tetrahydroisoquinolin-6-one.
What is the SMILES notation for (4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2-pyrimidin-2-yl-1,3,4,4a-tetrahydroisoquinolin-6-one?
The canonical SMILES for (4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2-pyrimidin-2-yl-1,3,4,4a-tetrahydroisoquinolin-6-one is [C-]#[N+]C1=C[C@]2(C)CN(c3ncccn3)CC[C@H]2C(C)(C)C1=O.
What is the InChIKey of (4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2-pyrimidin-2-yl-1,3,4,4a-tetrahydroisoquinolin-6-one?
The InChIKey is FCNVVMRMZOCARC-SUMWQHHRSA-N. The full InChI is InChI=1S/C17H20N4O/c1-16(2)13-6-9-21(15-19-7-5-8-20-15)11-17(13,3)10-12(18-4)14(16)22/h5,7-8,10,13H,6,9,11H2,1-3H3/t13-,17+/m0/s1.
What are the key properties of (4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2-pyrimidin-2-yl-1,3,4,4a-tetrahydroisoquinolin-6-one?
(4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2-pyrimidin-2-yl-1,3,4,4a-tetrahydroisoquinolin-6-one has a molecular weight of 296.37 g/mol, XLogP of 2.72, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2-pyrimidin-2-yl-1,3,4,4a-tetrahydroisoquinolin-6-one is sourced from PubChem (CID 153279252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).