1-(2-chloropyrimidin-5-yl)-9-methyl-2-(3-methylcyclopentyl)purin-6-one

C16H17ClN6O — CID 143870463

IUPAC1-(2-chloropyrimidin-5-yl)-9-methyl-2-(3-methylcyclopentyl)purin-6-one
SMILESCC1CCC(c2nc3c(ncn3C)c(=O)n2-c2cnc(Cl)nc2)C1
InChIInChI=1S/C16H17ClN6O/c1-9-3-4-10(5-9)13-21-14-12(20-8-22(14)2)15(24)23(13)11-6-18-16(17)19-7-11/h6-10H,3-5H2,1-2H3
InChIKeyUBWBUTMNBDILGE-UHFFFAOYSA-N
MW344.81 g/mol
LogP2.47
Rot. Bonds2

About 1-(2-chloropyrimidin-5-yl)-9-methyl-2-(3-methylcyclopentyl)purin-6-one

1-(2-chloropyrimidin-5-yl)-9-methyl-2-(3-methylcyclopentyl)purin-6-one (PubChem CID 143870463) has the molecular formula C16H17ClN6O and a molecular weight of 344.81 g/mol. Its IUPAC name is 1-(2-chloropyrimidin-5-yl)-9-methyl-2-(3-methylcyclopentyl)purin-6-one.

Molecular Properties

Compound Name1-(2-chloropyrimidin-5-yl)-9-methyl-2-(3-methylcyclopentyl)purin-6-one
PubChem CID143870463
Molecular FormulaC16H17ClN6O
Molecular Weight344.81 g/mol
Exact Mass344.12
IUPAC Name1-(2-chloropyrimidin-5-yl)-9-methyl-2-(3-methylcyclopentyl)purin-6-one
SMILESCC1CCC(c2nc3c(ncn3C)c(=O)n2-c2cnc(Cl)nc2)C1
InChIInChI=1S/C16H17ClN6O/c1-9-3-4-10(5-9)13-21-14-12(20-8-22(14)2)15(24)23(13)11-6-18-16(17)19-7-11/h6-10H,3-5H2,1-2H3
InChIKeyUBWBUTMNBDILGE-UHFFFAOYSA-N
XLogP2.47
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.81
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloropyrimidin-5-yl)-9-methyl-2-(3-methylcyclopentyl)purin-6-one?
The IUPAC name of 1-(2-chloropyrimidin-5-yl)-9-methyl-2-(3-methylcyclopentyl)purin-6-one (CID 143870463) is 1-(2-chloropyrimidin-5-yl)-9-methyl-2-(3-methylcyclopentyl)purin-6-one.
What is the SMILES notation for 1-(2-chloropyrimidin-5-yl)-9-methyl-2-(3-methylcyclopentyl)purin-6-one?
The canonical SMILES for 1-(2-chloropyrimidin-5-yl)-9-methyl-2-(3-methylcyclopentyl)purin-6-one is CC1CCC(c2nc3c(ncn3C)c(=O)n2-c2cnc(Cl)nc2)C1.
What is the InChIKey of 1-(2-chloropyrimidin-5-yl)-9-methyl-2-(3-methylcyclopentyl)purin-6-one?
The InChIKey is UBWBUTMNBDILGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN6O/c1-9-3-4-10(5-9)13-21-14-12(20-8-22(14)2)15(24)23(13)11-6-18-16(17)19-7-11/h6-10H,3-5H2,1-2H3.
What are the key properties of 1-(2-chloropyrimidin-5-yl)-9-methyl-2-(3-methylcyclopentyl)purin-6-one?
1-(2-chloropyrimidin-5-yl)-9-methyl-2-(3-methylcyclopentyl)purin-6-one has a molecular weight of 344.81 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloropyrimidin-5-yl)-9-methyl-2-(3-methylcyclopentyl)purin-6-one is sourced from PubChem (CID 143870463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).