N-[5-[6-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]-N',N'-dimethylpropane-1,3-diamine

C20H23ClN6 — CID 16746151

IUPACN-[5-[6-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNc1ccc(-c2cc(Nc3cccc(Cl)c3)ncn2)cn1
InChIInChI=1S/C20H23ClN6/c1-27(2)10-4-9-22-19-8-7-15(13-23-19)18-12-20(25-14-24-18)26-17-6-3-5-16(21)11-17/h3,5-8,11-14H,4,9-10H2,1-2H3,(H,22,23)(H,24,25,26)
InChIKeyYDJIFKISSQNAIS-UHFFFAOYSA-N
MW382.90 g/mol
LogP4.30
Rot. Bonds8

About N-[5-[6-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]-N',N'-dimethylpropane-1,3-diamine

N-[5-[6-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 16746151) has the molecular formula C20H23ClN6 and a molecular weight of 382.90 g/mol. Its IUPAC name is N-[5-[6-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[5-[6-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]-N',N'-dimethylpropane-1,3-diamine
PubChem CID16746151
Molecular FormulaC20H23ClN6
Molecular Weight382.90 g/mol
Exact Mass382.17
IUPAC NameN-[5-[6-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNc1ccc(-c2cc(Nc3cccc(Cl)c3)ncn2)cn1
InChIInChI=1S/C20H23ClN6/c1-27(2)10-4-9-22-19-8-7-15(13-23-19)18-12-20(25-14-24-18)26-17-6-3-5-16(21)11-17/h3,5-8,11-14H,4,9-10H2,1-2H3,(H,22,23)(H,24,25,26)
InChIKeyYDJIFKISSQNAIS-UHFFFAOYSA-N
XLogP4.30
TPSA65.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.90
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 N-[5-[6-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-[5-[6-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]-N',N'-dimethylpropane-1,3-diamine (CID 16746151) is N-[5-[6-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-[5-[6-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-[5-[6-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]-N',N'-dimethylpropane-1,3-diamine is CN(C)CCCNc1ccc(-c2cc(Nc3cccc(Cl)c3)ncn2)cn1.
What is the InChIKey of N-[5-[6-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is YDJIFKISSQNAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN6/c1-27(2)10-4-9-22-19-8-7-15(13-23-19)18-12-20(25-14-24-18)26-17-6-3-5-16(21)11-17/h3,5-8,11-14H,4,9-10H2,1-2H3,(H,22,23)(H,24,25,26).
What are the key properties of N-[5-[6-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]-N',N'-dimethylpropane-1,3-diamine?
N-[5-[6-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 382.90 g/mol, XLogP of 4.30, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[6-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 16746151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).