1-chloro-3-[4-[(4,6-dimethylpyrimidin-2-yl)amino]anilino]propan-2-ol

C15H19ClN4O — CID 168636994

IUPAC1-chloro-3-[4-[(4,6-dimethylpyrimidin-2-yl)amino]anilino]propan-2-ol
SMILESCc1cc(C)nc(Nc2ccc(NCC(O)CCl)cc2)n1
InChIInChI=1S/C15H19ClN4O/c1-10-7-11(2)19-15(18-10)20-13-5-3-12(4-6-13)17-9-14(21)8-16/h3-7,14,17,21H,8-9H2,1-2H3,(H,18,19,20)
InChIKeyVIIHOUKSMYNWIT-UHFFFAOYSA-N
MW306.80 g/mol
LogP2.85
Rot. Bonds6

About 1-chloro-3-[4-[(4,6-dimethylpyrimidin-2-yl)amino]anilino]propan-2-ol

1-chloro-3-[4-[(4,6-dimethylpyrimidin-2-yl)amino]anilino]propan-2-ol (PubChem CID 168636994) has the molecular formula C15H19ClN4O and a molecular weight of 306.80 g/mol. Its IUPAC name is 1-chloro-3-[4-[(4,6-dimethylpyrimidin-2-yl)amino]anilino]propan-2-ol.

Molecular Properties

Compound Name1-chloro-3-[4-[(4,6-dimethylpyrimidin-2-yl)amino]anilino]propan-2-ol
PubChem CID168636994
Molecular FormulaC15H19ClN4O
Molecular Weight306.80 g/mol
Exact Mass306.12
IUPAC Name1-chloro-3-[4-[(4,6-dimethylpyrimidin-2-yl)amino]anilino]propan-2-ol
SMILESCc1cc(C)nc(Nc2ccc(NCC(O)CCl)cc2)n1
InChIInChI=1S/C15H19ClN4O/c1-10-7-11(2)19-15(18-10)20-13-5-3-12(4-6-13)17-9-14(21)8-16/h3-7,14,17,21H,8-9H2,1-2H3,(H,18,19,20)
InChIKeyVIIHOUKSMYNWIT-UHFFFAOYSA-N
XLogP2.85
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.80
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-chloro-3-[4-[(4,6-dimethylpyrimidin-2-yl)amino]anilino]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 1-chloro-3-[4-[(4,6-dimethylpyrimidin-2-yl)amino]anilino]propan-2-ol?
The IUPAC name of 1-chloro-3-[4-[(4,6-dimethylpyrimidin-2-yl)amino]anilino]propan-2-ol (CID 168636994) is 1-chloro-3-[4-[(4,6-dimethylpyrimidin-2-yl)amino]anilino]propan-2-ol.
What is the SMILES notation for 1-chloro-3-[4-[(4,6-dimethylpyrimidin-2-yl)amino]anilino]propan-2-ol?
The canonical SMILES for 1-chloro-3-[4-[(4,6-dimethylpyrimidin-2-yl)amino]anilino]propan-2-ol is Cc1cc(C)nc(Nc2ccc(NCC(O)CCl)cc2)n1.
What is the InChIKey of 1-chloro-3-[4-[(4,6-dimethylpyrimidin-2-yl)amino]anilino]propan-2-ol?
The InChIKey is VIIHOUKSMYNWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN4O/c1-10-7-11(2)19-15(18-10)20-13-5-3-12(4-6-13)17-9-14(21)8-16/h3-7,14,17,21H,8-9H2,1-2H3,(H,18,19,20).
What are the key properties of 1-chloro-3-[4-[(4,6-dimethylpyrimidin-2-yl)amino]anilino]propan-2-ol?
1-chloro-3-[4-[(4,6-dimethylpyrimidin-2-yl)amino]anilino]propan-2-ol has a molecular weight of 306.80 g/mol, XLogP of 2.85, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[4-[(4,6-dimethylpyrimidin-2-yl)amino]anilino]propan-2-ol is sourced from PubChem (CID 168636994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).