N'-[8-(2-hydroxyethyl)-3,6-dimethyl-4,7-dioxopteridin-2-yl]-N,N-dimethylmethanimidamide

C13H18N6O3 — CID 99641325

IUPACN'-[8-(2-hydroxyethyl)-3,6-dimethyl-4,7-dioxopteridin-2-yl]-N,N-dimethylmethanimidamide
SMILESCc1nc2c(=O)n(C)c(N=CN(C)C)nc2n(CCO)c1=O
InChIInChI=1S/C13H18N6O3/c1-8-11(21)19(5-6-20)10-9(15-8)12(22)18(4)13(16-10)14-7-17(2)3/h7,20H,5-6H2,1-4H3
InChIKeyRLBNJKZNRPFAIS-UHFFFAOYSA-N
MW306.33 g/mol
LogP-0.99
Rot. Bonds4

About N'-[8-(2-hydroxyethyl)-3,6-dimethyl-4,7-dioxopteridin-2-yl]-N,N-dimethylmethanimidamide

N'-[8-(2-hydroxyethyl)-3,6-dimethyl-4,7-dioxopteridin-2-yl]-N,N-dimethylmethanimidamide (PubChem CID 99641325) has the molecular formula C13H18N6O3 and a molecular weight of 306.33 g/mol. Its IUPAC name is N'-[8-(2-hydroxyethyl)-3,6-dimethyl-4,7-dioxopteridin-2-yl]-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-[8-(2-hydroxyethyl)-3,6-dimethyl-4,7-dioxopteridin-2-yl]-N,N-dimethylmethanimidamide
PubChem CID99641325
Molecular FormulaC13H18N6O3
Molecular Weight306.33 g/mol
Exact Mass306.14
IUPAC NameN'-[8-(2-hydroxyethyl)-3,6-dimethyl-4,7-dioxopteridin-2-yl]-N,N-dimethylmethanimidamide
SMILESCc1nc2c(=O)n(C)c(N=CN(C)C)nc2n(CCO)c1=O
InChIInChI=1S/C13H18N6O3/c1-8-11(21)19(5-6-20)10-9(15-8)12(22)18(4)13(16-10)14-7-17(2)3/h7,20H,5-6H2,1-4H3
InChIKeyRLBNJKZNRPFAIS-UHFFFAOYSA-N
XLogP-0.99
TPSA105.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 5-0.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[8-(2-hydroxyethyl)-3,6-dimethyl-4,7-dioxopteridin-2-yl]-N,N-dimethylmethanimidamide?
The IUPAC name of N'-[8-(2-hydroxyethyl)-3,6-dimethyl-4,7-dioxopteridin-2-yl]-N,N-dimethylmethanimidamide (CID 99641325) is N'-[8-(2-hydroxyethyl)-3,6-dimethyl-4,7-dioxopteridin-2-yl]-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-[8-(2-hydroxyethyl)-3,6-dimethyl-4,7-dioxopteridin-2-yl]-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-[8-(2-hydroxyethyl)-3,6-dimethyl-4,7-dioxopteridin-2-yl]-N,N-dimethylmethanimidamide is Cc1nc2c(=O)n(C)c(N=CN(C)C)nc2n(CCO)c1=O.
What is the InChIKey of N'-[8-(2-hydroxyethyl)-3,6-dimethyl-4,7-dioxopteridin-2-yl]-N,N-dimethylmethanimidamide?
The InChIKey is RLBNJKZNRPFAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6O3/c1-8-11(21)19(5-6-20)10-9(15-8)12(22)18(4)13(16-10)14-7-17(2)3/h7,20H,5-6H2,1-4H3.
What are the key properties of N'-[8-(2-hydroxyethyl)-3,6-dimethyl-4,7-dioxopteridin-2-yl]-N,N-dimethylmethanimidamide?
N'-[8-(2-hydroxyethyl)-3,6-dimethyl-4,7-dioxopteridin-2-yl]-N,N-dimethylmethanimidamide has a molecular weight of 306.33 g/mol, XLogP of -0.99, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[8-(2-hydroxyethyl)-3,6-dimethyl-4,7-dioxopteridin-2-yl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 99641325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).