3-[4-chloro-6-(2-ethoxy-3-pyridinyl)-3-(propan-2-ylamino)-2-pyridinyl]-3-iminopropane-1,2-diol

C18H23ClN4O3 — CID 138746663

IUPAC3-[4-chloro-6-(2-ethoxy-3-pyridinyl)-3-(propan-2-ylamino)-2-pyridinyl]-3-iminopropane-1,2-diol
SMILES[H]/N=C(/c1nc(-c2cccnc2OCC)cc(Cl)c1NC(C)C)C(O)CO
InChIInChI=1S/C18H23ClN4O3/c1-4-26-18-11(6-5-7-21-18)13-8-12(19)16(22-10(2)3)17(23-13)15(20)14(25)9-24/h5-8,10,14,20,22,24-25H,4,9H2,1-3H3/b20-15+
InChIKeyTVQFKSHQZMLQCG-HMMYKYKNSA-N
MW378.86 g/mol
LogP2.74
Rot. Bonds8

About 3-[4-chloro-6-(2-ethoxy-3-pyridinyl)-3-(propan-2-ylamino)-2-pyridinyl]-3-iminopropane-1,2-diol

3-[4-chloro-6-(2-ethoxy-3-pyridinyl)-3-(propan-2-ylamino)-2-pyridinyl]-3-iminopropane-1,2-diol (PubChem CID 138746663) has the molecular formula C18H23ClN4O3 and a molecular weight of 378.86 g/mol. Its IUPAC name is 3-[4-chloro-6-(2-ethoxy-3-pyridinyl)-3-(propan-2-ylamino)-2-pyridinyl]-3-iminopropane-1,2-diol.

Molecular Properties

Compound Name3-[4-chloro-6-(2-ethoxy-3-pyridinyl)-3-(propan-2-ylamino)-2-pyridinyl]-3-iminopropane-1,2-diol
PubChem CID138746663
Molecular FormulaC18H23ClN4O3
Molecular Weight378.86 g/mol
Exact Mass378.15
IUPAC Name3-[4-chloro-6-(2-ethoxy-3-pyridinyl)-3-(propan-2-ylamino)-2-pyridinyl]-3-iminopropane-1,2-diol
SMILES[H]/N=C(/c1nc(-c2cccnc2OCC)cc(Cl)c1NC(C)C)C(O)CO
InChIInChI=1S/C18H23ClN4O3/c1-4-26-18-11(6-5-7-21-18)13-8-12(19)16(22-10(2)3)17(23-13)15(20)14(25)9-24/h5-8,10,14,20,22,24-25H,4,9H2,1-3H3/b20-15+
InChIKeyTVQFKSHQZMLQCG-HMMYKYKNSA-N
XLogP2.74
TPSA111.35 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.86
LogP ≤ 52.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-6-(2-ethoxy-3-pyridinyl)-3-(propan-2-ylamino)-2-pyridinyl]-3-iminopropane-1,2-diol?
The IUPAC name of 3-[4-chloro-6-(2-ethoxy-3-pyridinyl)-3-(propan-2-ylamino)-2-pyridinyl]-3-iminopropane-1,2-diol (CID 138746663) is 3-[4-chloro-6-(2-ethoxy-3-pyridinyl)-3-(propan-2-ylamino)-2-pyridinyl]-3-iminopropane-1,2-diol.
What is the SMILES notation for 3-[4-chloro-6-(2-ethoxy-3-pyridinyl)-3-(propan-2-ylamino)-2-pyridinyl]-3-iminopropane-1,2-diol?
The canonical SMILES for 3-[4-chloro-6-(2-ethoxy-3-pyridinyl)-3-(propan-2-ylamino)-2-pyridinyl]-3-iminopropane-1,2-diol is [H]/N=C(/c1nc(-c2cccnc2OCC)cc(Cl)c1NC(C)C)C(O)CO.
What is the InChIKey of 3-[4-chloro-6-(2-ethoxy-3-pyridinyl)-3-(propan-2-ylamino)-2-pyridinyl]-3-iminopropane-1,2-diol?
The InChIKey is TVQFKSHQZMLQCG-HMMYKYKNSA-N. The full InChI is InChI=1S/C18H23ClN4O3/c1-4-26-18-11(6-5-7-21-18)13-8-12(19)16(22-10(2)3)17(23-13)15(20)14(25)9-24/h5-8,10,14,20,22,24-25H,4,9H2,1-3H3/b20-15+.
What are the key properties of 3-[4-chloro-6-(2-ethoxy-3-pyridinyl)-3-(propan-2-ylamino)-2-pyridinyl]-3-iminopropane-1,2-diol?
3-[4-chloro-6-(2-ethoxy-3-pyridinyl)-3-(propan-2-ylamino)-2-pyridinyl]-3-iminopropane-1,2-diol has a molecular weight of 378.86 g/mol, XLogP of 2.74, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-6-(2-ethoxy-3-pyridinyl)-3-(propan-2-ylamino)-2-pyridinyl]-3-iminopropane-1,2-diol is sourced from PubChem (CID 138746663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).