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

C21H25ClN6 — CID 24990525

IUPACN'-[4-[2-(3-chloroanilino)pyrimidin-4-yl]-3-methyl-2-pyridinyl]-N,N'-dimethylpropane-1,3-diamine
SMILESCNCCCN(C)c1nccc(-c2ccnc(Nc3cccc(Cl)c3)n2)c1C
InChIInChI=1S/C21H25ClN6/c1-15-18(8-11-24-20(15)28(3)13-5-10-23-2)19-9-12-25-21(27-19)26-17-7-4-6-16(22)14-17/h4,6-9,11-12,14,23H,5,10,13H2,1-3H3,(H,25,26,27)
InChIKeyPAXCQARVEJNBBF-UHFFFAOYSA-N
MW396.93 g/mol
LogP4.29
Rot. Bonds8

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

N'-[4-[2-(3-chloroanilino)pyrimidin-4-yl]-3-methyl-2-pyridinyl]-N,N'-dimethylpropane-1,3-diamine (PubChem CID 24990525) has the molecular formula C21H25ClN6 and a molecular weight of 396.93 g/mol. Its IUPAC name is N'-[4-[2-(3-chloroanilino)pyrimidin-4-yl]-3-methyl-2-pyridinyl]-N,N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[4-[2-(3-chloroanilino)pyrimidin-4-yl]-3-methyl-2-pyridinyl]-N,N'-dimethylpropane-1,3-diamine
PubChem CID24990525
Molecular FormulaC21H25ClN6
Molecular Weight396.93 g/mol
Exact Mass396.18
IUPAC NameN'-[4-[2-(3-chloroanilino)pyrimidin-4-yl]-3-methyl-2-pyridinyl]-N,N'-dimethylpropane-1,3-diamine
SMILESCNCCCN(C)c1nccc(-c2ccnc(Nc3cccc(Cl)c3)n2)c1C
InChIInChI=1S/C21H25ClN6/c1-15-18(8-11-24-20(15)28(3)13-5-10-23-2)19-9-12-25-21(27-19)26-17-7-4-6-16(22)14-17/h4,6-9,11-12,14,23H,5,10,13H2,1-3H3,(H,25,26,27)
InChIKeyPAXCQARVEJNBBF-UHFFFAOYSA-N
XLogP4.29
TPSA65.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.93
LogP ≤ 54.29
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'-[4-[2-(3-chloroanilino)pyrimidin-4-yl]-3-methyl-2-pyridinyl]-N,N'-dimethylpropane-1,3-diamine?
The IUPAC name of N'-[4-[2-(3-chloroanilino)pyrimidin-4-yl]-3-methyl-2-pyridinyl]-N,N'-dimethylpropane-1,3-diamine (CID 24990525) is N'-[4-[2-(3-chloroanilino)pyrimidin-4-yl]-3-methyl-2-pyridinyl]-N,N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N'-[4-[2-(3-chloroanilino)pyrimidin-4-yl]-3-methyl-2-pyridinyl]-N,N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N'-[4-[2-(3-chloroanilino)pyrimidin-4-yl]-3-methyl-2-pyridinyl]-N,N'-dimethylpropane-1,3-diamine is CNCCCN(C)c1nccc(-c2ccnc(Nc3cccc(Cl)c3)n2)c1C.
What is the InChIKey of N'-[4-[2-(3-chloroanilino)pyrimidin-4-yl]-3-methyl-2-pyridinyl]-N,N'-dimethylpropane-1,3-diamine?
The InChIKey is PAXCQARVEJNBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN6/c1-15-18(8-11-24-20(15)28(3)13-5-10-23-2)19-9-12-25-21(27-19)26-17-7-4-6-16(22)14-17/h4,6-9,11-12,14,23H,5,10,13H2,1-3H3,(H,25,26,27).
What are the key properties of N'-[4-[2-(3-chloroanilino)pyrimidin-4-yl]-3-methyl-2-pyridinyl]-N,N'-dimethylpropane-1,3-diamine?
N'-[4-[2-(3-chloroanilino)pyrimidin-4-yl]-3-methyl-2-pyridinyl]-N,N'-dimethylpropane-1,3-diamine has a molecular weight of 396.93 g/mol, XLogP of 4.29, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[2-(3-chloroanilino)pyrimidin-4-yl]-3-methyl-2-pyridinyl]-N,N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 24990525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).