N'-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboximidamide

C17H20N6O2 — CID 154778523

IUPACN'-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboximidamide
SMILESCc1cc(=O)[nH]c(N=C(N)N2CC3CC(C2)c2cccc(=O)n2C3)n1
InChIInChI=1S/C17H20N6O2/c1-10-5-14(24)20-17(19-10)21-16(18)22-7-11-6-12(9-22)13-3-2-4-15(25)23(13)8-11/h2-5,11-12H,6-9H2,1H3,(H3,18,19,20,21,24)
InChIKeyWRJPIAXFOGOTML-UHFFFAOYSA-N
MW340.39 g/mol
LogP0.31
Rot. Bonds1

About N'-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboximidamide

N'-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboximidamide (PubChem CID 154778523) has the molecular formula C17H20N6O2 and a molecular weight of 340.39 g/mol. Its IUPAC name is N'-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboximidamide.

Molecular Properties

Compound NameN'-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboximidamide
PubChem CID154778523
Molecular FormulaC17H20N6O2
Molecular Weight340.39 g/mol
Exact Mass340.16
IUPAC NameN'-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboximidamide
SMILESCc1cc(=O)[nH]c(N=C(N)N2CC3CC(C2)c2cccc(=O)n2C3)n1
InChIInChI=1S/C17H20N6O2/c1-10-5-14(24)20-17(19-10)21-16(18)22-7-11-6-12(9-22)13-3-2-4-15(25)23(13)8-11/h2-5,11-12H,6-9H2,1H3,(H3,18,19,20,21,24)
InChIKeyWRJPIAXFOGOTML-UHFFFAOYSA-N
XLogP0.31
TPSA109.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(1R,9S)-N'-(4,6-dimethylpyrimidin-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboximidamide
CID 99638384
(3R,5R)-3,5-dimethyl-N'-(4-methyl-6-oxo-1H-pyrimidin-2-yl)piperidine-1-carboximidamide
CID 135875004
N'-(4-methyl-6-oxo-1H-pyrimidin-2-yl)piperidine-1-carboximidamide
CID 135954388
6-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]-1H-pyrimidine-2,4-dione
CID 92919012
ethyl (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate
CID 162954329
1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)carbonimidoyl]-3-ethylurea
CID 137316056
(1S,9R)-11-(3-aminopropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 907523
(1R,9S)-11-(3-aminopropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 40650581
6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboximidamide
CID 42647749
(2-amino-2-oxoethyl) (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate
CID 99129199
11-(3,4-dimethylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 121084357
(1R,9R)-N-methyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 40542666

Frequently Asked Questions

What is the IUPAC name of N'-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboximidamide?
The IUPAC name of N'-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboximidamide (CID 154778523) is N'-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboximidamide.
What is the SMILES notation for N'-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboximidamide?
The canonical SMILES for N'-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboximidamide is Cc1cc(=O)[nH]c(N=C(N)N2CC3CC(C2)c2cccc(=O)n2C3)n1.
What is the InChIKey of N'-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboximidamide?
The InChIKey is WRJPIAXFOGOTML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O2/c1-10-5-14(24)20-17(19-10)21-16(18)22-7-11-6-12(9-22)13-3-2-4-15(25)23(13)8-11/h2-5,11-12H,6-9H2,1H3,(H3,18,19,20,21,24).
What are the key properties of N'-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboximidamide?
N'-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboximidamide has a molecular weight of 340.39 g/mol, XLogP of 0.31, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboximidamide is sourced from PubChem (CID 154778523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).