N-(2-chloro-5-fluoropyrimidin-4-yl)-N',N'-dimethylpropane-1,3-diamine

C9H14ClFN4 — CID 79081639

IUPACN-(2-chloro-5-fluoropyrimidin-4-yl)-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNc1nc(Cl)ncc1F
InChIInChI=1S/C9H14ClFN4/c1-15(2)5-3-4-12-8-7(11)6-13-9(10)14-8/h6H,3-5H2,1-2H3,(H,12,13,14)
InChIKeyRWGVBEHFUATCFR-UHFFFAOYSA-N
MW232.69 g/mol
LogP1.63
Rot. Bonds5

About N-(2-chloro-5-fluoropyrimidin-4-yl)-N',N'-dimethylpropane-1,3-diamine

N-(2-chloro-5-fluoropyrimidin-4-yl)-N',N'-dimethylpropane-1,3-diamine (PubChem CID 79081639) has the molecular formula C9H14ClFN4 and a molecular weight of 232.69 g/mol. Its IUPAC name is N-(2-chloro-5-fluoropyrimidin-4-yl)-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-(2-chloro-5-fluoropyrimidin-4-yl)-N',N'-dimethylpropane-1,3-diamine
PubChem CID79081639
Molecular FormulaC9H14ClFN4
Molecular Weight232.69 g/mol
Exact Mass232.09
IUPAC NameN-(2-chloro-5-fluoropyrimidin-4-yl)-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNc1nc(Cl)ncc1F
InChIInChI=1S/C9H14ClFN4/c1-15(2)5-3-4-12-8-7(11)6-13-9(10)14-8/h6H,3-5H2,1-2H3,(H,12,13,14)
InChIKeyRWGVBEHFUATCFR-UHFFFAOYSA-N
XLogP1.63
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.69
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-fluoropyrimidin-4-yl)-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-(2-chloro-5-fluoropyrimidin-4-yl)-N',N'-dimethylpropane-1,3-diamine (CID 79081639) is N-(2-chloro-5-fluoropyrimidin-4-yl)-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-(2-chloro-5-fluoropyrimidin-4-yl)-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-(2-chloro-5-fluoropyrimidin-4-yl)-N',N'-dimethylpropane-1,3-diamine is CN(C)CCCNc1nc(Cl)ncc1F.
What is the InChIKey of N-(2-chloro-5-fluoropyrimidin-4-yl)-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is RWGVBEHFUATCFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClFN4/c1-15(2)5-3-4-12-8-7(11)6-13-9(10)14-8/h6H,3-5H2,1-2H3,(H,12,13,14).
What are the key properties of N-(2-chloro-5-fluoropyrimidin-4-yl)-N',N'-dimethylpropane-1,3-diamine?
N-(2-chloro-5-fluoropyrimidin-4-yl)-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 232.69 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-fluoropyrimidin-4-yl)-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 79081639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).