2-[5-[3-chloro-4-[[(1R)-1-chloroethyl]amino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol

C18H18Cl2N4O — CID 145244491

IUPAC2-[5-[3-chloro-4-[[(1R)-1-chloroethyl]amino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol
SMILESC[C@@H](Cl)Nc1c(Cl)cnc2ccc(-c3cnc(C(C)(C)O)nc3)cc12
InChIInChI=1S/C18H18Cl2N4O/c1-10(19)24-16-13-6-11(4-5-15(13)21-9-14(16)20)12-7-22-17(23-8-12)18(2,3)25/h4-10,25H,1-3H3,(H,21,24)/t10-/m0/s1
InChIKeyVISGXEDZONHEPY-JTQLQIEISA-N
MW377.28 g/mol
LogP4.57
Rot. Bonds4

About 2-[5-[3-chloro-4-[[(1R)-1-chloroethyl]amino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol

2-[5-[3-chloro-4-[[(1R)-1-chloroethyl]amino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol (PubChem CID 145244491) has the molecular formula C18H18Cl2N4O and a molecular weight of 377.28 g/mol. Its IUPAC name is 2-[5-[3-chloro-4-[[(1R)-1-chloroethyl]amino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol.

Molecular Properties

Compound Name2-[5-[3-chloro-4-[[(1R)-1-chloroethyl]amino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol
PubChem CID145244491
Molecular FormulaC18H18Cl2N4O
Molecular Weight377.28 g/mol
Exact Mass376.09
IUPAC Name2-[5-[3-chloro-4-[[(1R)-1-chloroethyl]amino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol
SMILESC[C@@H](Cl)Nc1c(Cl)cnc2ccc(-c3cnc(C(C)(C)O)nc3)cc12
InChIInChI=1S/C18H18Cl2N4O/c1-10(19)24-16-13-6-11(4-5-15(13)21-9-14(16)20)12-7-22-17(23-8-12)18(2,3)25/h4-10,25H,1-3H3,(H,21,24)/t10-/m0/s1
InChIKeyVISGXEDZONHEPY-JTQLQIEISA-N
XLogP4.57
TPSA70.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.28
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 2-[5-[3-chloro-4-[[(1R)-1-chloroethyl]amino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-chloro-4-[[(1R)-1-chloroethyl]amino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol?
The IUPAC name of 2-[5-[3-chloro-4-[[(1R)-1-chloroethyl]amino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol (CID 145244491) is 2-[5-[3-chloro-4-[[(1R)-1-chloroethyl]amino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol.
What is the SMILES notation for 2-[5-[3-chloro-4-[[(1R)-1-chloroethyl]amino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol?
The canonical SMILES for 2-[5-[3-chloro-4-[[(1R)-1-chloroethyl]amino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol is C[C@@H](Cl)Nc1c(Cl)cnc2ccc(-c3cnc(C(C)(C)O)nc3)cc12.
What is the InChIKey of 2-[5-[3-chloro-4-[[(1R)-1-chloroethyl]amino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol?
The InChIKey is VISGXEDZONHEPY-JTQLQIEISA-N. The full InChI is InChI=1S/C18H18Cl2N4O/c1-10(19)24-16-13-6-11(4-5-15(13)21-9-14(16)20)12-7-22-17(23-8-12)18(2,3)25/h4-10,25H,1-3H3,(H,21,24)/t10-/m0/s1.
What are the key properties of 2-[5-[3-chloro-4-[[(1R)-1-chloroethyl]amino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol?
2-[5-[3-chloro-4-[[(1R)-1-chloroethyl]amino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol has a molecular weight of 377.28 g/mol, XLogP of 4.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-chloro-4-[[(1R)-1-chloroethyl]amino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol is sourced from PubChem (CID 145244491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).