2-amino-9-[(4-chloro-3,5-dimethyl-2-pyridinyl)methyl]-6-methyl-7H-purin-8-one

C14H15ClN6O — CID 71173184

IUPAC2-amino-9-[(4-chloro-3,5-dimethyl-2-pyridinyl)methyl]-6-methyl-7H-purin-8-one
SMILESCc1cnc(Cn2c(=O)[nH]c3c(C)nc(N)nc32)c(C)c1Cl
InChIInChI=1S/C14H15ClN6O/c1-6-4-17-9(7(2)10(6)15)5-21-12-11(19-14(21)22)8(3)18-13(16)20-12/h4H,5H2,1-3H3,(H,19,22)(H2,16,18,20)
InChIKeyBATUBOHNYSKOJU-UHFFFAOYSA-N
MW318.77 g/mol
LogP1.72
Rot. Bonds2

About 2-amino-9-[(4-chloro-3,5-dimethyl-2-pyridinyl)methyl]-6-methyl-7H-purin-8-one

2-amino-9-[(4-chloro-3,5-dimethyl-2-pyridinyl)methyl]-6-methyl-7H-purin-8-one (PubChem CID 71173184) has the molecular formula C14H15ClN6O and a molecular weight of 318.77 g/mol. Its IUPAC name is 2-amino-9-[(4-chloro-3,5-dimethyl-2-pyridinyl)methyl]-6-methyl-7H-purin-8-one.

Molecular Properties

Compound Name2-amino-9-[(4-chloro-3,5-dimethyl-2-pyridinyl)methyl]-6-methyl-7H-purin-8-one
PubChem CID71173184
Molecular FormulaC14H15ClN6O
Molecular Weight318.77 g/mol
Exact Mass318.10
IUPAC Name2-amino-9-[(4-chloro-3,5-dimethyl-2-pyridinyl)methyl]-6-methyl-7H-purin-8-one
SMILESCc1cnc(Cn2c(=O)[nH]c3c(C)nc(N)nc32)c(C)c1Cl
InChIInChI=1S/C14H15ClN6O/c1-6-4-17-9(7(2)10(6)15)5-21-12-11(19-14(21)22)8(3)18-13(16)20-12/h4H,5H2,1-3H3,(H,19,22)(H2,16,18,20)
InChIKeyBATUBOHNYSKOJU-UHFFFAOYSA-N
XLogP1.72
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.77
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(4-chloro-3,5-dimethyl-2-pyridinyl)methyl]-6-methyl-7H-purin-8-one?
The IUPAC name of 2-amino-9-[(4-chloro-3,5-dimethyl-2-pyridinyl)methyl]-6-methyl-7H-purin-8-one (CID 71173184) is 2-amino-9-[(4-chloro-3,5-dimethyl-2-pyridinyl)methyl]-6-methyl-7H-purin-8-one.
What is the SMILES notation for 2-amino-9-[(4-chloro-3,5-dimethyl-2-pyridinyl)methyl]-6-methyl-7H-purin-8-one?
The canonical SMILES for 2-amino-9-[(4-chloro-3,5-dimethyl-2-pyridinyl)methyl]-6-methyl-7H-purin-8-one is Cc1cnc(Cn2c(=O)[nH]c3c(C)nc(N)nc32)c(C)c1Cl.
What is the InChIKey of 2-amino-9-[(4-chloro-3,5-dimethyl-2-pyridinyl)methyl]-6-methyl-7H-purin-8-one?
The InChIKey is BATUBOHNYSKOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN6O/c1-6-4-17-9(7(2)10(6)15)5-21-12-11(19-14(21)22)8(3)18-13(16)20-12/h4H,5H2,1-3H3,(H,19,22)(H2,16,18,20).
What are the key properties of 2-amino-9-[(4-chloro-3,5-dimethyl-2-pyridinyl)methyl]-6-methyl-7H-purin-8-one?
2-amino-9-[(4-chloro-3,5-dimethyl-2-pyridinyl)methyl]-6-methyl-7H-purin-8-one has a molecular weight of 318.77 g/mol, XLogP of 1.72, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(4-chloro-3,5-dimethyl-2-pyridinyl)methyl]-6-methyl-7H-purin-8-one is sourced from PubChem (CID 71173184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).