(1R,9S)-N'-(4,6-dimethylpyrimidin-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboximidamide

C18H22N6O — CID 99638384

IUPAC(1R,9S)-N'-(4,6-dimethylpyrimidin-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboximidamide
SMILESCc1cc(C)nc(N=C(N)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)n1
InChIInChI=1S/C18H22N6O/c1-11-6-12(2)21-18(20-11)22-17(19)23-8-13-7-14(10-23)15-4-3-5-16(25)24(15)9-13/h3-6,13-14H,7-10H2,1-2H3,(H2,19,20,21,22)/t13-,14+/m0/s1
InChIKeyWHMYZWIFHZKVFY-UONOGXRCSA-N
MW338.42 g/mol
LogP1.32
Rot. Bonds1

About (1R,9S)-N'-(4,6-dimethylpyrimidin-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboximidamide

(1R,9S)-N'-(4,6-dimethylpyrimidin-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboximidamide (PubChem CID 99638384) has the molecular formula C18H22N6O and a molecular weight of 338.42 g/mol. Its IUPAC name is (1R,9S)-N'-(4,6-dimethylpyrimidin-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboximidamide.

Molecular Properties

Compound Name(1R,9S)-N'-(4,6-dimethylpyrimidin-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboximidamide
PubChem CID99638384
Molecular FormulaC18H22N6O
Molecular Weight338.42 g/mol
Exact Mass338.19
IUPAC Name(1R,9S)-N'-(4,6-dimethylpyrimidin-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboximidamide
SMILESCc1cc(C)nc(N=C(N)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)n1
InChIInChI=1S/C18H22N6O/c1-11-6-12(2)21-18(20-11)22-17(19)23-8-13-7-14(10-23)15-4-3-5-16(25)24(15)9-13/h3-6,13-14H,7-10H2,1-2H3,(H2,19,20,21,22)/t13-,14+/m0/s1
InChIKeyWHMYZWIFHZKVFY-UONOGXRCSA-N
XLogP1.32
TPSA89.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 51.32
H-Bond Donors ≤ 51
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

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
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
ethyl (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate
CID 162954329
(1R,9S)-11-(3-aminopropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 40650581
(1S,9R)-11-(3-aminopropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 907523
6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboximidamide
CID 42647749
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
(1R,9S)-N-methyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 163034267
(1R,9S)-11-(111C)methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 10655771
(1S,9R)-11-[2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanylbutanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 91638703
(1R,9R)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
CID 40937753

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-N'-(4,6-dimethylpyrimidin-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboximidamide?
The IUPAC name of (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) is (1R,9S)-N'-(4,6-dimethylpyrimidin-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboximidamide.
What is the SMILES notation for (1R,9S)-N'-(4,6-dimethylpyrimidin-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboximidamide?
The canonical SMILES for (1R,9S)-N'-(4,6-dimethylpyrimidin-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboximidamide is Cc1cc(C)nc(N=C(N)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)n1.
What is the InChIKey of (1R,9S)-N'-(4,6-dimethylpyrimidin-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboximidamide?
The InChIKey is WHMYZWIFHZKVFY-UONOGXRCSA-N. The full InChI is InChI=1S/C18H22N6O/c1-11-6-12(2)21-18(20-11)22-17(19)23-8-13-7-14(10-23)15-4-3-5-16(25)24(15)9-13/h3-6,13-14H,7-10H2,1-2H3,(H2,19,20,21,22)/t13-,14+/m0/s1.
What are the key properties of (1R,9S)-N'-(4,6-dimethylpyrimidin-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboximidamide?
(1R,9S)-N'-(4,6-dimethylpyrimidin-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboximidamide has a molecular weight of 338.42 g/mol, XLogP of 1.32, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-N'-(4,6-dimethylpyrimidin-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboximidamide is sourced from PubChem (CID 99638384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).