6-amino-9-[[4-(chloromethyl)phenyl]methyl]-2-ethoxy-7H-purin-8-one;hydrochloride

C15H17Cl2N5O2 — CID 66921112

IUPAC6-amino-9-[[4-(chloromethyl)phenyl]methyl]-2-ethoxy-7H-purin-8-one;hydrochloride
SMILESCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CCl)cc3)c2n1.Cl
InChIInChI=1S/C15H16ClN5O2.ClH/c1-2-23-14-19-12(17)11-13(20-14)21(15(22)18-11)8-10-5-3-9(7-16)4-6-10;/h3-6H,2,7-8H2,1H3,(H,18,22)(H2,17,19,20);1H
InChIKeyBBLJUGBZHWCCRB-UHFFFAOYSA-N
MW370.24 g/mol
LogP2.31
Rot. Bonds5

About 6-amino-9-[[4-(chloromethyl)phenyl]methyl]-2-ethoxy-7H-purin-8-one;hydrochloride

6-amino-9-[[4-(chloromethyl)phenyl]methyl]-2-ethoxy-7H-purin-8-one;hydrochloride (PubChem CID 66921112) has the molecular formula C15H17Cl2N5O2 and a molecular weight of 370.24 g/mol. Its IUPAC name is 6-amino-9-[[4-(chloromethyl)phenyl]methyl]-2-ethoxy-7H-purin-8-one;hydrochloride.

Molecular Properties

Compound Name6-amino-9-[[4-(chloromethyl)phenyl]methyl]-2-ethoxy-7H-purin-8-one;hydrochloride
PubChem CID66921112
Molecular FormulaC15H17Cl2N5O2
Molecular Weight370.24 g/mol
Exact Mass369.08
IUPAC Name6-amino-9-[[4-(chloromethyl)phenyl]methyl]-2-ethoxy-7H-purin-8-one;hydrochloride
SMILESCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CCl)cc3)c2n1.Cl
InChIInChI=1S/C15H16ClN5O2.ClH/c1-2-23-14-19-12(17)11-13(20-14)21(15(22)18-11)8-10-5-3-9(7-16)4-6-10;/h3-6H,2,7-8H2,1H3,(H,18,22)(H2,17,19,20);1H
InChIKeyBBLJUGBZHWCCRB-UHFFFAOYSA-N
XLogP2.31
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.24
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-amino-9-[[4-(diethylaminomethyl)phenyl]methyl]-2-ethoxy-7H-purin-8-one
CID 25071771
6-amino-2-butoxy-9-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one
CID 25073642
2-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)oxy]acetic acid
CID 59382538
6-amino-9-benzyl-2-(2-methylsulfanylethoxy)-7H-purin-8-one
CID 18332805
6-amino-9-[[4-[[bis[2-(diethylamino)ethyl]amino]methyl]phenyl]methyl]-2-butoxy-7H-purin-8-one
CID 25072723
6-amino-2-butoxy-9-(naphthalen-2-ylmethyl)-7H-purin-8-one
CID 22928916
6-amino-9-[[4-(chloromethyl)phenyl]methyl]-2-[methyl(pyridin-4-yl)amino]-7H-purin-8-one
CID 66921141
6-amino-9-benzyl-2-propylsulfanyloxy-7H-purin-8-one
CID 175203948
6-amino-9-(cyclohexa-1,5-dien-1-ylmethyl)-2-ethoxy-7H-purin-8-one
CID 147379924
6-amino-9-benzyl-2-(1-methoxyethoxy)-7H-purin-8-one
CID 67104792
N-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]acetamide;ethane
CID 145310401
6-amino-9-[[4-[(1-aminoethenylamino)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one
CID 118428813

Frequently Asked Questions

What is the IUPAC name of 6-amino-9-[[4-(chloromethyl)phenyl]methyl]-2-ethoxy-7H-purin-8-one;hydrochloride?
The IUPAC name of 6-amino-9-[[4-(chloromethyl)phenyl]methyl]-2-ethoxy-7H-purin-8-one;hydrochloride (CID 66921112) is 6-amino-9-[[4-(chloromethyl)phenyl]methyl]-2-ethoxy-7H-purin-8-one;hydrochloride.
What is the SMILES notation for 6-amino-9-[[4-(chloromethyl)phenyl]methyl]-2-ethoxy-7H-purin-8-one;hydrochloride?
The canonical SMILES for 6-amino-9-[[4-(chloromethyl)phenyl]methyl]-2-ethoxy-7H-purin-8-one;hydrochloride is CCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CCl)cc3)c2n1.Cl.
What is the InChIKey of 6-amino-9-[[4-(chloromethyl)phenyl]methyl]-2-ethoxy-7H-purin-8-one;hydrochloride?
The InChIKey is BBLJUGBZHWCCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN5O2.ClH/c1-2-23-14-19-12(17)11-13(20-14)21(15(22)18-11)8-10-5-3-9(7-16)4-6-10;/h3-6H,2,7-8H2,1H3,(H,18,22)(H2,17,19,20);1H.
What are the key properties of 6-amino-9-[[4-(chloromethyl)phenyl]methyl]-2-ethoxy-7H-purin-8-one;hydrochloride?
6-amino-9-[[4-(chloromethyl)phenyl]methyl]-2-ethoxy-7H-purin-8-one;hydrochloride has a molecular weight of 370.24 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-[[4-(chloromethyl)phenyl]methyl]-2-ethoxy-7H-purin-8-one;hydrochloride is sourced from PubChem (CID 66921112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).