3-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]-methylamino]butanenitrile

C12H18FN5 — CID 80828951

IUPAC3-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]-methylamino]butanenitrile
SMILESCCCNc1ncc(F)c(N(C)C(C)CC#N)n1
InChIInChI=1S/C12H18FN5/c1-4-7-15-12-16-8-10(13)11(17-12)18(3)9(2)5-6-14/h8-9H,4-5,7H2,1-3H3,(H,15,16,17)
InChIKeyXHFPPHXKBUQDKI-UHFFFAOYSA-N
MW251.31 g/mol
LogP2.18
Rot. Bonds6

About 3-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]-methylamino]butanenitrile

3-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]-methylamino]butanenitrile (PubChem CID 80828951) has the molecular formula C12H18FN5 and a molecular weight of 251.31 g/mol. Its IUPAC name is 3-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]-methylamino]butanenitrile.

Molecular Properties

Compound Name3-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]-methylamino]butanenitrile
PubChem CID80828951
Molecular FormulaC12H18FN5
Molecular Weight251.31 g/mol
Exact Mass251.15
IUPAC Name3-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]-methylamino]butanenitrile
SMILESCCCNc1ncc(F)c(N(C)C(C)CC#N)n1
InChIInChI=1S/C12H18FN5/c1-4-7-15-12-16-8-10(13)11(17-12)18(3)9(2)5-6-14/h8-9H,4-5,7H2,1-3H3,(H,15,16,17)
InChIKeyXHFPPHXKBUQDKI-UHFFFAOYSA-N
XLogP2.18
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-fluoro-4-N-methyl-4-N-pentan-2-yl-2-N-propylpyrimidine-2,4-diamine
CID 80792483
2-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]-methylamino]propan-1-ol
CID 104557000
5-fluoro-4-N-methyl-4-N-(3-methylbutan-2-yl)-2-N-propylpyrimidine-2,4-diamine
CID 80792326
3-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]-methylamino]-2-methylpropanenitrile
CID 80809891
5-fluoro-4-N,4-N-dimethyl-2-N-propylpyrimidine-2,4-diamine
CID 80765312
4-N-butan-2-yl-4-N-ethyl-5-fluoro-2-N-propylpyrimidine-2,4-diamine
CID 80782815
4-N-(3,5-dimethylphenyl)-5-fluoro-4-N-methyl-2-N-propylpyrimidine-2,4-diamine
CID 80795202
1-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]-methylamino]-2-methylpropan-2-ol
CID 80848537
5-chloro-4-N-methyl-4-N-(4-methylpentan-2-yl)-2-N-propylpyrimidine-2,4-diamine
CID 80810330
4-N-[2-(dimethylamino)propyl]-5-fluoro-2-N-propylpyrimidine-2,4-diamine
CID 80819161
4-N-ethyl-4-N-(2-ethylbutyl)-5-fluoro-2-N-propylpyrimidine-2,4-diamine
CID 80799829
5-fluoro-4-N-methyl-4-N-(1-methylpiperidin-4-yl)-2-N-propylpyrimidine-2,4-diamine
CID 80766794

Frequently Asked Questions

What is the IUPAC name of 3-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]-methylamino]butanenitrile?
The IUPAC name of 3-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]-methylamino]butanenitrile (CID 80828951) is 3-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]-methylamino]butanenitrile.
What is the SMILES notation for 3-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]-methylamino]butanenitrile?
The canonical SMILES for 3-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]-methylamino]butanenitrile is CCCNc1ncc(F)c(N(C)C(C)CC#N)n1.
What is the InChIKey of 3-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]-methylamino]butanenitrile?
The InChIKey is XHFPPHXKBUQDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FN5/c1-4-7-15-12-16-8-10(13)11(17-12)18(3)9(2)5-6-14/h8-9H,4-5,7H2,1-3H3,(H,15,16,17).
What are the key properties of 3-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]-methylamino]butanenitrile?
3-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]-methylamino]butanenitrile has a molecular weight of 251.31 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]-methylamino]butanenitrile is sourced from PubChem (CID 80828951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).