N'-(5-chloro-6-fluoropyrimidin-4-yl)-N-methylpropane-1,3-diamine

C8H12ClFN4 — CID 19983567

IUPACN'-(5-chloro-6-fluoropyrimidin-4-yl)-N-methylpropane-1,3-diamine
SMILESCNCCCNc1ncnc(F)c1Cl
InChIInChI=1S/C8H12ClFN4/c1-11-3-2-4-12-8-6(9)7(10)13-5-14-8/h5,11H,2-4H2,1H3,(H,12,13,14)
InChIKeySOCCLSBHALSMMM-UHFFFAOYSA-N
MW218.66 g/mol
LogP1.29
Rot. Bonds5

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

N'-(5-chloro-6-fluoropyrimidin-4-yl)-N-methylpropane-1,3-diamine (PubChem CID 19983567) has the molecular formula C8H12ClFN4 and a molecular weight of 218.66 g/mol. Its IUPAC name is N'-(5-chloro-6-fluoropyrimidin-4-yl)-N-methylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-(5-chloro-6-fluoropyrimidin-4-yl)-N-methylpropane-1,3-diamine
PubChem CID19983567
Molecular FormulaC8H12ClFN4
Molecular Weight218.66 g/mol
Exact Mass218.07
IUPAC NameN'-(5-chloro-6-fluoropyrimidin-4-yl)-N-methylpropane-1,3-diamine
SMILESCNCCCNc1ncnc(F)c1Cl
InChIInChI=1S/C8H12ClFN4/c1-11-3-2-4-12-8-6(9)7(10)13-5-14-8/h5,11H,2-4H2,1H3,(H,12,13,14)
InChIKeySOCCLSBHALSMMM-UHFFFAOYSA-N
XLogP1.29
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.66
LogP ≤ 51.29
H-Bond Donors ≤ 52
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'-(5-chloro-6-fluoropyrimidin-4-yl)-N-methylpropane-1,3-diamine?
The IUPAC name of N'-(5-chloro-6-fluoropyrimidin-4-yl)-N-methylpropane-1,3-diamine (CID 19983567) is N'-(5-chloro-6-fluoropyrimidin-4-yl)-N-methylpropane-1,3-diamine.
What is the SMILES notation for N'-(5-chloro-6-fluoropyrimidin-4-yl)-N-methylpropane-1,3-diamine?
The canonical SMILES for N'-(5-chloro-6-fluoropyrimidin-4-yl)-N-methylpropane-1,3-diamine is CNCCCNc1ncnc(F)c1Cl.
What is the InChIKey of N'-(5-chloro-6-fluoropyrimidin-4-yl)-N-methylpropane-1,3-diamine?
The InChIKey is SOCCLSBHALSMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClFN4/c1-11-3-2-4-12-8-6(9)7(10)13-5-14-8/h5,11H,2-4H2,1H3,(H,12,13,14).
What are the key properties of N'-(5-chloro-6-fluoropyrimidin-4-yl)-N-methylpropane-1,3-diamine?
N'-(5-chloro-6-fluoropyrimidin-4-yl)-N-methylpropane-1,3-diamine has a molecular weight of 218.66 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-chloro-6-fluoropyrimidin-4-yl)-N-methylpropane-1,3-diamine is sourced from PubChem (CID 19983567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).