6-chloro-1-[(2R)-1-(2-hydroxyethylamino)butan-2-yl]-3H-imidazo[4,5-b]pyridin-2-one

C12H17ClN4O2 — CID 59594610

IUPAC6-chloro-1-[(2R)-1-(2-hydroxyethylamino)butan-2-yl]-3H-imidazo[4,5-b]pyridin-2-one
SMILESCC[C@H](CNCCO)n1c(=O)[nH]c2ncc(Cl)cc21
InChIInChI=1S/C12H17ClN4O2/c1-2-9(7-14-3-4-18)17-10-5-8(13)6-15-11(10)16-12(17)19/h5-6,9,14,18H,2-4,7H2,1H3,(H,15,16,19)/t9-/m1/s1
InChIKeyNXETUZCYUIGNNC-SECBINFHSA-N
MW284.75 g/mol
LogP0.91
Rot. Bonds6

About 6-chloro-1-[(2R)-1-(2-hydroxyethylamino)butan-2-yl]-3H-imidazo[4,5-b]pyridin-2-one

6-chloro-1-[(2R)-1-(2-hydroxyethylamino)butan-2-yl]-3H-imidazo[4,5-b]pyridin-2-one (PubChem CID 59594610) has the molecular formula C12H17ClN4O2 and a molecular weight of 284.75 g/mol. Its IUPAC name is 6-chloro-1-[(2R)-1-(2-hydroxyethylamino)butan-2-yl]-3H-imidazo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name6-chloro-1-[(2R)-1-(2-hydroxyethylamino)butan-2-yl]-3H-imidazo[4,5-b]pyridin-2-one
PubChem CID59594610
Molecular FormulaC12H17ClN4O2
Molecular Weight284.75 g/mol
Exact Mass284.10
IUPAC Name6-chloro-1-[(2R)-1-(2-hydroxyethylamino)butan-2-yl]-3H-imidazo[4,5-b]pyridin-2-one
SMILESCC[C@H](CNCCO)n1c(=O)[nH]c2ncc(Cl)cc21
InChIInChI=1S/C12H17ClN4O2/c1-2-9(7-14-3-4-18)17-10-5-8(13)6-15-11(10)16-12(17)19/h5-6,9,14,18H,2-4,7H2,1H3,(H,15,16,19)/t9-/m1/s1
InChIKeyNXETUZCYUIGNNC-SECBINFHSA-N
XLogP0.91
TPSA82.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.75
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-[(2R)-1-(2-hydroxyethylamino)butan-2-yl]-3H-imidazo[4,5-b]pyridin-2-one?
The IUPAC name of 6-chloro-1-[(2R)-1-(2-hydroxyethylamino)butan-2-yl]-3H-imidazo[4,5-b]pyridin-2-one (CID 59594610) is 6-chloro-1-[(2R)-1-(2-hydroxyethylamino)butan-2-yl]-3H-imidazo[4,5-b]pyridin-2-one.
What is the SMILES notation for 6-chloro-1-[(2R)-1-(2-hydroxyethylamino)butan-2-yl]-3H-imidazo[4,5-b]pyridin-2-one?
The canonical SMILES for 6-chloro-1-[(2R)-1-(2-hydroxyethylamino)butan-2-yl]-3H-imidazo[4,5-b]pyridin-2-one is CC[C@H](CNCCO)n1c(=O)[nH]c2ncc(Cl)cc21.
What is the InChIKey of 6-chloro-1-[(2R)-1-(2-hydroxyethylamino)butan-2-yl]-3H-imidazo[4,5-b]pyridin-2-one?
The InChIKey is NXETUZCYUIGNNC-SECBINFHSA-N. The full InChI is InChI=1S/C12H17ClN4O2/c1-2-9(7-14-3-4-18)17-10-5-8(13)6-15-11(10)16-12(17)19/h5-6,9,14,18H,2-4,7H2,1H3,(H,15,16,19)/t9-/m1/s1.
What are the key properties of 6-chloro-1-[(2R)-1-(2-hydroxyethylamino)butan-2-yl]-3H-imidazo[4,5-b]pyridin-2-one?
6-chloro-1-[(2R)-1-(2-hydroxyethylamino)butan-2-yl]-3H-imidazo[4,5-b]pyridin-2-one has a molecular weight of 284.75 g/mol, XLogP of 0.91, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-[(2R)-1-(2-hydroxyethylamino)butan-2-yl]-3H-imidazo[4,5-b]pyridin-2-one is sourced from PubChem (CID 59594610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).