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

C10H16ClFN4 — CID 79081851

IUPACN-(2-chloro-5-fluoropyrimidin-4-yl)-N',N'-dimethylbutane-1,4-diamine
SMILESCN(C)CCCCNc1nc(Cl)ncc1F
InChIInChI=1S/C10H16ClFN4/c1-16(2)6-4-3-5-13-9-8(12)7-14-10(11)15-9/h7H,3-6H2,1-2H3,(H,13,14,15)
InChIKeyXGJHWUZXCAARBO-UHFFFAOYSA-N
MW246.72 g/mol
LogP2.02
Rot. Bonds6

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

N-(2-chloro-5-fluoropyrimidin-4-yl)-N',N'-dimethylbutane-1,4-diamine (PubChem CID 79081851) has the molecular formula C10H16ClFN4 and a molecular weight of 246.72 g/mol. Its IUPAC name is N-(2-chloro-5-fluoropyrimidin-4-yl)-N',N'-dimethylbutane-1,4-diamine.

Molecular Properties

Compound NameN-(2-chloro-5-fluoropyrimidin-4-yl)-N',N'-dimethylbutane-1,4-diamine
PubChem CID79081851
Molecular FormulaC10H16ClFN4
Molecular Weight246.72 g/mol
Exact Mass246.10
IUPAC NameN-(2-chloro-5-fluoropyrimidin-4-yl)-N',N'-dimethylbutane-1,4-diamine
SMILESCN(C)CCCCNc1nc(Cl)ncc1F
InChIInChI=1S/C10H16ClFN4/c1-16(2)6-4-3-5-13-9-8(12)7-14-10(11)15-9/h7H,3-6H2,1-2H3,(H,13,14,15)
InChIKeyXGJHWUZXCAARBO-UHFFFAOYSA-N
XLogP2.02
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.72
LogP ≤ 52.02
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'-dimethylbutane-1,4-diamine?
The IUPAC name of N-(2-chloro-5-fluoropyrimidin-4-yl)-N',N'-dimethylbutane-1,4-diamine (CID 79081851) is N-(2-chloro-5-fluoropyrimidin-4-yl)-N',N'-dimethylbutane-1,4-diamine.
What is the SMILES notation for N-(2-chloro-5-fluoropyrimidin-4-yl)-N',N'-dimethylbutane-1,4-diamine?
The canonical SMILES for N-(2-chloro-5-fluoropyrimidin-4-yl)-N',N'-dimethylbutane-1,4-diamine is CN(C)CCCCNc1nc(Cl)ncc1F.
What is the InChIKey of N-(2-chloro-5-fluoropyrimidin-4-yl)-N',N'-dimethylbutane-1,4-diamine?
The InChIKey is XGJHWUZXCAARBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClFN4/c1-16(2)6-4-3-5-13-9-8(12)7-14-10(11)15-9/h7H,3-6H2,1-2H3,(H,13,14,15).
What are the key properties of N-(2-chloro-5-fluoropyrimidin-4-yl)-N',N'-dimethylbutane-1,4-diamine?
N-(2-chloro-5-fluoropyrimidin-4-yl)-N',N'-dimethylbutane-1,4-diamine has a molecular weight of 246.72 g/mol, XLogP of 2.02, 6 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'-dimethylbutane-1,4-diamine is sourced from PubChem (CID 79081851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).