N-(2-chloro-5,6-dimethylpyrimidin-4-yl)-N'-(2-methoxyethyl)-N'-methylpropane-1,3-diamine

C13H23ClN4O — CID 88906609

IUPACN-(2-chloro-5,6-dimethylpyrimidin-4-yl)-N'-(2-methoxyethyl)-N'-methylpropane-1,3-diamine
SMILESCOCCN(C)CCCNc1nc(Cl)nc(C)c1C
InChIInChI=1S/C13H23ClN4O/c1-10-11(2)16-13(14)17-12(10)15-6-5-7-18(3)8-9-19-4/h5-9H2,1-4H3,(H,15,16,17)
InChIKeyBWQUFAZIYNECOF-UHFFFAOYSA-N
MW286.81 g/mol
LogP2.13
Rot. Bonds8

About N-(2-chloro-5,6-dimethylpyrimidin-4-yl)-N'-(2-methoxyethyl)-N'-methylpropane-1,3-diamine

N-(2-chloro-5,6-dimethylpyrimidin-4-yl)-N'-(2-methoxyethyl)-N'-methylpropane-1,3-diamine (PubChem CID 88906609) has the molecular formula C13H23ClN4O and a molecular weight of 286.81 g/mol. Its IUPAC name is N-(2-chloro-5,6-dimethylpyrimidin-4-yl)-N'-(2-methoxyethyl)-N'-methylpropane-1,3-diamine.

Molecular Properties

Compound NameN-(2-chloro-5,6-dimethylpyrimidin-4-yl)-N'-(2-methoxyethyl)-N'-methylpropane-1,3-diamine
PubChem CID88906609
Molecular FormulaC13H23ClN4O
Molecular Weight286.81 g/mol
Exact Mass286.16
IUPAC NameN-(2-chloro-5,6-dimethylpyrimidin-4-yl)-N'-(2-methoxyethyl)-N'-methylpropane-1,3-diamine
SMILESCOCCN(C)CCCNc1nc(Cl)nc(C)c1C
InChIInChI=1S/C13H23ClN4O/c1-10-11(2)16-13(14)17-12(10)15-6-5-7-18(3)8-9-19-4/h5-9H2,1-4H3,(H,15,16,17)
InChIKeyBWQUFAZIYNECOF-UHFFFAOYSA-N
XLogP2.13
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.81
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2-chloro-5,6-dimethylpyrimidin-4-yl)-N'-(2-methoxyethyl)-N'-methylpropane-1,3-diamine?
The IUPAC name of N-(2-chloro-5,6-dimethylpyrimidin-4-yl)-N'-(2-methoxyethyl)-N'-methylpropane-1,3-diamine (CID 88906609) is N-(2-chloro-5,6-dimethylpyrimidin-4-yl)-N'-(2-methoxyethyl)-N'-methylpropane-1,3-diamine.
What is the SMILES notation for N-(2-chloro-5,6-dimethylpyrimidin-4-yl)-N'-(2-methoxyethyl)-N'-methylpropane-1,3-diamine?
The canonical SMILES for N-(2-chloro-5,6-dimethylpyrimidin-4-yl)-N'-(2-methoxyethyl)-N'-methylpropane-1,3-diamine is COCCN(C)CCCNc1nc(Cl)nc(C)c1C.
What is the InChIKey of N-(2-chloro-5,6-dimethylpyrimidin-4-yl)-N'-(2-methoxyethyl)-N'-methylpropane-1,3-diamine?
The InChIKey is BWQUFAZIYNECOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23ClN4O/c1-10-11(2)16-13(14)17-12(10)15-6-5-7-18(3)8-9-19-4/h5-9H2,1-4H3,(H,15,16,17).
What are the key properties of N-(2-chloro-5,6-dimethylpyrimidin-4-yl)-N'-(2-methoxyethyl)-N'-methylpropane-1,3-diamine?
N-(2-chloro-5,6-dimethylpyrimidin-4-yl)-N'-(2-methoxyethyl)-N'-methylpropane-1,3-diamine has a molecular weight of 286.81 g/mol, XLogP of 2.13, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5,6-dimethylpyrimidin-4-yl)-N'-(2-methoxyethyl)-N'-methylpropane-1,3-diamine is sourced from PubChem (CID 88906609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).