7-[(4-aminoquinazolin-2-yl)methyl]-8-chloro-1,3-dimethylpurine-2,6-dione

C16H14ClN7O2 — CID 27912028

IUPAC7-[(4-aminoquinazolin-2-yl)methyl]-8-chloro-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(Cl)n2Cc2nc(N)c3ccccc3n2)n(C)c1=O
InChIInChI=1S/C16H14ClN7O2/c1-22-13-11(14(25)23(2)16(22)26)24(15(17)21-13)7-10-19-9-6-4-3-5-8(9)12(18)20-10/h3-6H,7H2,1-2H3,(H2,18,19,20)
InChIKeyQVYIJDLKXNNIQE-UHFFFAOYSA-N
MW371.79 g/mol
LogP0.66
Rot. Bonds2

About 7-[(4-aminoquinazolin-2-yl)methyl]-8-chloro-1,3-dimethylpurine-2,6-dione

7-[(4-aminoquinazolin-2-yl)methyl]-8-chloro-1,3-dimethylpurine-2,6-dione (PubChem CID 27912028) has the molecular formula C16H14ClN7O2 and a molecular weight of 371.79 g/mol. Its IUPAC name is 7-[(4-aminoquinazolin-2-yl)methyl]-8-chloro-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(4-aminoquinazolin-2-yl)methyl]-8-chloro-1,3-dimethylpurine-2,6-dione
PubChem CID27912028
Molecular FormulaC16H14ClN7O2
Molecular Weight371.79 g/mol
Exact Mass371.09
IUPAC Name7-[(4-aminoquinazolin-2-yl)methyl]-8-chloro-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(Cl)n2Cc2nc(N)c3ccccc3n2)n(C)c1=O
InChIInChI=1S/C16H14ClN7O2/c1-22-13-11(14(25)23(2)16(22)26)24(15(17)21-13)7-10-19-9-6-4-3-5-8(9)12(18)20-10/h3-6H,7H2,1-2H3,(H2,18,19,20)
InChIKeyQVYIJDLKXNNIQE-UHFFFAOYSA-N
XLogP0.66
TPSA113.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.79
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 7-[(4-aminoquinazolin-2-yl)methyl]-8-chloro-1,3-dimethylpurine-2,6-dione with MolForge

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Related Compounds

8-chloro-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 573058
7-[(4-bromophenyl)methyl]-8-chloro-1,3-dimethylpurine-2,6-dione
CID 598171
8-chloro-7-[(5-chlorothiophen-2-yl)methyl]-1,3-dimethylpurine-2,6-dione
CID 51190460
5-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile
CID 27891017
7-[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-8-chloro-1,3-dimethylpurine-2,6-dione
CID 30301392
8-chloro-1,3-dimethyl-7-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]purine-2,6-dione
CID 52810471
N-benzyl-2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-phenylacetamide
CID 24569507
8-amino-1,7-dibenzyl-3-methylpurine-2,6-dione
CID 1097773
8-chloro-1,3-dimethyl-7-(1,3-thiazol-2-ylmethyl)purine-2,6-dione
CID 166234274
4-[(4-aminoquinazolin-2-yl)methyl]-3-methyl-1,2,4-oxadiazol-5-one
CID 146082955
7-benzyl-8-hydrazinyl-1,3-dimethylpurine-2,6-dione
CID 839657
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-phenyl-N-propan-2-ylacetamide
CID 1497284

Frequently Asked Questions

What is the IUPAC name of 7-[(4-aminoquinazolin-2-yl)methyl]-8-chloro-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[(4-aminoquinazolin-2-yl)methyl]-8-chloro-1,3-dimethylpurine-2,6-dione (CID 27912028) is 7-[(4-aminoquinazolin-2-yl)methyl]-8-chloro-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[(4-aminoquinazolin-2-yl)methyl]-8-chloro-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[(4-aminoquinazolin-2-yl)methyl]-8-chloro-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(Cl)n2Cc2nc(N)c3ccccc3n2)n(C)c1=O.
What is the InChIKey of 7-[(4-aminoquinazolin-2-yl)methyl]-8-chloro-1,3-dimethylpurine-2,6-dione?
The InChIKey is QVYIJDLKXNNIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN7O2/c1-22-13-11(14(25)23(2)16(22)26)24(15(17)21-13)7-10-19-9-6-4-3-5-8(9)12(18)20-10/h3-6H,7H2,1-2H3,(H2,18,19,20).
What are the key properties of 7-[(4-aminoquinazolin-2-yl)methyl]-8-chloro-1,3-dimethylpurine-2,6-dione?
7-[(4-aminoquinazolin-2-yl)methyl]-8-chloro-1,3-dimethylpurine-2,6-dione has a molecular weight of 371.79 g/mol, XLogP of 0.66, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-aminoquinazolin-2-yl)methyl]-8-chloro-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 27912028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).