4-N-[3-(dimethylamino)propyl]-5-fluoro-2-N-propylpyrimidine-2,4-diamine

C12H22FN5 — CID 80777373

IUPAC4-N-[3-(dimethylamino)propyl]-5-fluoro-2-N-propylpyrimidine-2,4-diamine
SMILESCCCNc1ncc(F)c(NCCCN(C)C)n1
InChIInChI=1S/C12H22FN5/c1-4-6-15-12-16-9-10(13)11(17-12)14-7-5-8-18(2)3/h9H,4-8H2,1-3H3,(H2,14,15,16,17)
InChIKeyJQUDEVAXGLQBRJ-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.80
Rot. Bonds8

About 4-N-[3-(dimethylamino)propyl]-5-fluoro-2-N-propylpyrimidine-2,4-diamine

4-N-[3-(dimethylamino)propyl]-5-fluoro-2-N-propylpyrimidine-2,4-diamine (PubChem CID 80777373) has the molecular formula C12H22FN5 and a molecular weight of 255.34 g/mol. Its IUPAC name is 4-N-[3-(dimethylamino)propyl]-5-fluoro-2-N-propylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[3-(dimethylamino)propyl]-5-fluoro-2-N-propylpyrimidine-2,4-diamine
PubChem CID80777373
Molecular FormulaC12H22FN5
Molecular Weight255.34 g/mol
Exact Mass255.19
IUPAC Name4-N-[3-(dimethylamino)propyl]-5-fluoro-2-N-propylpyrimidine-2,4-diamine
SMILESCCCNc1ncc(F)c(NCCCN(C)C)n1
InChIInChI=1S/C12H22FN5/c1-4-6-15-12-16-9-10(13)11(17-12)14-7-5-8-18(2)3/h9H,4-8H2,1-3H3,(H2,14,15,16,17)
InChIKeyJQUDEVAXGLQBRJ-UHFFFAOYSA-N
XLogP1.80
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]propan-1-ol
CID 80771875
5-fluoro-4-N-(3-methoxypropyl)-2-N-propylpyrimidine-2,4-diamine
CID 80773233
4-N-[2-(dimethylamino)propyl]-5-fluoro-2-N-propylpyrimidine-2,4-diamine
CID 80819161
N-(2-chloro-5-fluoropyrimidin-4-yl)-N',N'-dimethylpropane-1,3-diamine
CID 79081639
4-N-(2-butoxyethyl)-5-fluoro-2-N-propylpyrimidine-2,4-diamine
CID 80819043
4-N-(2-cyclopropylethyl)-5-fluoro-2-N-propylpyrimidine-2,4-diamine
CID 80847389
N-(2-chloro-5-fluoropyrimidin-4-yl)-N',N'-dimethylbutane-1,4-diamine
CID 79081851
4-N-[4-(dimethylamino)butyl]-5-fluoropyrimidine-2,4-diamine
CID 80816916
5-fluoro-4-N-[2-(4-fluorophenyl)ethyl]-2-N-propylpyrimidine-2,4-diamine
CID 80771057
N-(5-fluoropyrimidin-2-yl)-N',N'-dimethylpropane-1,3-diamine
CID 115749816
5-fluoro-4-N-(2-methylbutan-2-yl)-2-N-propylpyrimidine-2,4-diamine
CID 80767954
5-fluoro-4-N,4-N-dimethyl-2-N-propylpyrimidine-2,4-diamine
CID 80765312

Frequently Asked Questions

What is the IUPAC name of 4-N-[3-(dimethylamino)propyl]-5-fluoro-2-N-propylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-[3-(dimethylamino)propyl]-5-fluoro-2-N-propylpyrimidine-2,4-diamine (CID 80777373) is 4-N-[3-(dimethylamino)propyl]-5-fluoro-2-N-propylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[3-(dimethylamino)propyl]-5-fluoro-2-N-propylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[3-(dimethylamino)propyl]-5-fluoro-2-N-propylpyrimidine-2,4-diamine is CCCNc1ncc(F)c(NCCCN(C)C)n1.
What is the InChIKey of 4-N-[3-(dimethylamino)propyl]-5-fluoro-2-N-propylpyrimidine-2,4-diamine?
The InChIKey is JQUDEVAXGLQBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22FN5/c1-4-6-15-12-16-9-10(13)11(17-12)14-7-5-8-18(2)3/h9H,4-8H2,1-3H3,(H2,14,15,16,17).
What are the key properties of 4-N-[3-(dimethylamino)propyl]-5-fluoro-2-N-propylpyrimidine-2,4-diamine?
4-N-[3-(dimethylamino)propyl]-5-fluoro-2-N-propylpyrimidine-2,4-diamine has a molecular weight of 255.34 g/mol, XLogP of 1.80, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3-(dimethylamino)propyl]-5-fluoro-2-N-propylpyrimidine-2,4-diamine is sourced from PubChem (CID 80777373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).