2-(methylamino)-1,7-dihydropurin-6-one;dihydrochloride

C6H9Cl2N5O — CID 174295728

IUPAC2-(methylamino)-1,7-dihydropurin-6-one;dihydrochloride
SMILESCNc1nc2nc[nH]c2c(=O)[nH]1.Cl.Cl
InChIInChI=1S/C6H7N5O.2ClH/c1-7-6-10-4-3(5(12)11-6)8-2-9-4;;/h2H,1H3,(H3,7,8,9,10,11,12);2*1H
InChIKeyURAWTSLQCKBMAB-UHFFFAOYSA-N
MW238.08 g/mol
LogP0.53
Rot. Bonds1

About 2-(methylamino)-1,7-dihydropurin-6-one;dihydrochloride

2-(methylamino)-1,7-dihydropurin-6-one;dihydrochloride (PubChem CID 174295728) has the molecular formula C6H9Cl2N5O and a molecular weight of 238.08 g/mol. Its IUPAC name is 2-(methylamino)-1,7-dihydropurin-6-one;dihydrochloride.

Molecular Properties

Compound Name2-(methylamino)-1,7-dihydropurin-6-one;dihydrochloride
PubChem CID174295728
Molecular FormulaC6H9Cl2N5O
Molecular Weight238.08 g/mol
Exact Mass237.02
IUPAC Name2-(methylamino)-1,7-dihydropurin-6-one;dihydrochloride
SMILESCNc1nc2nc[nH]c2c(=O)[nH]1.Cl.Cl
InChIInChI=1S/C6H7N5O.2ClH/c1-7-6-10-4-3(5(12)11-6)8-2-9-4;;/h2H,1H3,(H3,7,8,9,10,11,12);2*1H
InChIKeyURAWTSLQCKBMAB-UHFFFAOYSA-N
XLogP0.53
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.08
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(methylamino)-1,7-dihydropurin-6-one;thiophene
CID 174493595
2-[(6-oxo-1,7-dihydropurin-2-yl)amino]acetic acid
CID 135456846
2-(trifluoromethylamino)-1,7-dihydropurin-6-one
CID 141084811
2-methyl-1,7-dihydropurin-6-one
CID 135449674
2-(3,5-dichloroanilino)-1,7-dihydropurin-6-one
CID 135410329
2-(2,2-dimethoxyethylamino)-1,7-dihydropurin-6-one
CID 136951529
N-(6-oxo-1,7-dihydropurin-2-yl)butanamide
CID 135411165
2-amino-1,7-dihydropurin-6-one;dihydrochloride
CID 140978979
2-[(6-oxo-1,7-dihydropurin-2-yl)amino]acetate
CID 135748399
2-chloro-1,7-dihydropurin-6-one
CID 135421792
2-chloro-1,7-dihydropurin-6-one
CID 160598455
2-(fluoroamino)-1,7-dihydropurin-6-one;phosphono dihydrogen phosphate
CID 174593809

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-1,7-dihydropurin-6-one;dihydrochloride?
The IUPAC name of 2-(methylamino)-1,7-dihydropurin-6-one;dihydrochloride (CID 174295728) is 2-(methylamino)-1,7-dihydropurin-6-one;dihydrochloride.
What is the SMILES notation for 2-(methylamino)-1,7-dihydropurin-6-one;dihydrochloride?
The canonical SMILES for 2-(methylamino)-1,7-dihydropurin-6-one;dihydrochloride is CNc1nc2nc[nH]c2c(=O)[nH]1.Cl.Cl.
What is the InChIKey of 2-(methylamino)-1,7-dihydropurin-6-one;dihydrochloride?
The InChIKey is URAWTSLQCKBMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N5O.2ClH/c1-7-6-10-4-3(5(12)11-6)8-2-9-4;;/h2H,1H3,(H3,7,8,9,10,11,12);2*1H.
What are the key properties of 2-(methylamino)-1,7-dihydropurin-6-one;dihydrochloride?
2-(methylamino)-1,7-dihydropurin-6-one;dihydrochloride has a molecular weight of 238.08 g/mol, XLogP of 0.53, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-1,7-dihydropurin-6-one;dihydrochloride is sourced from PubChem (CID 174295728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).