2-chloro-4-methyl-5,6a,7,8,9,10-hexahydropyrido[2,1-h]pteridin-6-one

C11H13ClN4O — CID 114044663

IUPAC2-chloro-4-methyl-5,6a,7,8,9,10-hexahydropyrido[2,1-h]pteridin-6-one
SMILESCc1nc(Cl)nc2c1NC(=O)C1CCCCN21
InChIInChI=1S/C11H13ClN4O/c1-6-8-9(15-11(12)13-6)16-5-3-2-4-7(16)10(17)14-8/h7H,2-5H2,1H3,(H,14,17)
InChIKeyJRQBHHZSFVOVRQ-UHFFFAOYSA-N
MW252.70 g/mol
LogP1.75
Rot. Bonds

About 2-chloro-4-methyl-5,6a,7,8,9,10-hexahydropyrido[2,1-h]pteridin-6-one

2-chloro-4-methyl-5,6a,7,8,9,10-hexahydropyrido[2,1-h]pteridin-6-one (PubChem CID 114044663) has the molecular formula C11H13ClN4O and a molecular weight of 252.70 g/mol. Its IUPAC name is 2-chloro-4-methyl-5,6a,7,8,9,10-hexahydropyrido[2,1-h]pteridin-6-one.

Molecular Properties

Compound Name2-chloro-4-methyl-5,6a,7,8,9,10-hexahydropyrido[2,1-h]pteridin-6-one
PubChem CID114044663
Molecular FormulaC11H13ClN4O
Molecular Weight252.70 g/mol
Exact Mass252.08
IUPAC Name2-chloro-4-methyl-5,6a,7,8,9,10-hexahydropyrido[2,1-h]pteridin-6-one
SMILESCc1nc(Cl)nc2c1NC(=O)C1CCCCN21
InChIInChI=1S/C11H13ClN4O/c1-6-8-9(15-11(12)13-6)16-5-3-2-4-7(16)10(17)14-8/h7H,2-5H2,1H3,(H,14,17)
InChIKeyJRQBHHZSFVOVRQ-UHFFFAOYSA-N
XLogP1.75
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methyl-5,6a,7,8,9,10-hexahydropyrido[2,1-h]pteridin-6-one?
The IUPAC name of 2-chloro-4-methyl-5,6a,7,8,9,10-hexahydropyrido[2,1-h]pteridin-6-one (CID 114044663) is 2-chloro-4-methyl-5,6a,7,8,9,10-hexahydropyrido[2,1-h]pteridin-6-one.
What is the SMILES notation for 2-chloro-4-methyl-5,6a,7,8,9,10-hexahydropyrido[2,1-h]pteridin-6-one?
The canonical SMILES for 2-chloro-4-methyl-5,6a,7,8,9,10-hexahydropyrido[2,1-h]pteridin-6-one is Cc1nc(Cl)nc2c1NC(=O)C1CCCCN21.
What is the InChIKey of 2-chloro-4-methyl-5,6a,7,8,9,10-hexahydropyrido[2,1-h]pteridin-6-one?
The InChIKey is JRQBHHZSFVOVRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN4O/c1-6-8-9(15-11(12)13-6)16-5-3-2-4-7(16)10(17)14-8/h7H,2-5H2,1H3,(H,14,17).
What are the key properties of 2-chloro-4-methyl-5,6a,7,8,9,10-hexahydropyrido[2,1-h]pteridin-6-one?
2-chloro-4-methyl-5,6a,7,8,9,10-hexahydropyrido[2,1-h]pteridin-6-one has a molecular weight of 252.70 g/mol, XLogP of 1.75, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methyl-5,6a,7,8,9,10-hexahydropyrido[2,1-h]pteridin-6-one is sourced from PubChem (CID 114044663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).