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

C12H18FN5 — CID 80809891

IUPAC3-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]-methylamino]-2-methylpropanenitrile
SMILESCCCNc1ncc(F)c(N(C)CC(C)C#N)n1
InChIInChI=1S/C12H18FN5/c1-4-5-15-12-16-7-10(13)11(17-12)18(3)8-9(2)6-14/h7,9H,4-5,8H2,1-3H3,(H,15,16,17)
InChIKeyFNTRVEIDQDSYNM-UHFFFAOYSA-N
MW251.31 g/mol
LogP2.03
Rot. Bonds6

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

3-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]-methylamino]-2-methylpropanenitrile (PubChem CID 80809891) 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]-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]-methylamino]-2-methylpropanenitrile
PubChem CID80809891
Molecular FormulaC12H18FN5
Molecular Weight251.31 g/mol
Exact Mass251.15
IUPAC Name3-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]-methylamino]-2-methylpropanenitrile
SMILESCCCNc1ncc(F)c(N(C)CC(C)C#N)n1
InChIInChI=1S/C12H18FN5/c1-4-5-15-12-16-7-10(13)11(17-12)18(3)8-9(2)6-14/h7,9H,4-5,8H2,1-3H3,(H,15,16,17)
InChIKeyFNTRVEIDQDSYNM-UHFFFAOYSA-N
XLogP2.03
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 ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]-methylamino]-2-methylpropanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[5-chloro-2-(propylamino)pyrimidin-4-yl]-methylamino]-2-methylpropanenitrile
CID 80810662
3-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]-methylamino]butanenitrile
CID 80828951
5-fluoro-4-N,4-N-dimethyl-2-N-propylpyrimidine-2,4-diamine
CID 80765312
5-fluoro-4-N-methyl-4-N-pentan-2-yl-2-N-propylpyrimidine-2,4-diamine
CID 80792483
5-fluoro-4-N-methyl-4-N-(3-methylbutan-2-yl)-2-N-propylpyrimidine-2,4-diamine
CID 80792326
3-[[5-bromo-2-(propylamino)pyrimidin-4-yl]-ethylamino]-2-methylpropanenitrile
CID 80806926
1-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]-methylamino]-2-methylpropan-2-ol
CID 80848537
2-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]-methylamino]propan-1-ol
CID 104557000
4-N-butan-2-yl-4-N-ethyl-5-fluoro-2-N-propylpyrimidine-2,4-diamine
CID 80782815
4-N-benzyl-5-fluoro-4-N-methyl-2-N-propylpyrimidine-2,4-diamine
CID 80753808
2-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]-methylamino]-N,N-dimethylacetamide
CID 80779606
5-fluoro-4-N-[(2-fluorophenyl)methyl]-4-N-methyl-2-N-propylpyrimidine-2,4-diamine
CID 80777771

Frequently Asked Questions

What is the IUPAC name of 3-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]-methylamino]-2-methylpropanenitrile?
The IUPAC name of 3-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]-methylamino]-2-methylpropanenitrile (CID 80809891) is 3-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]-methylamino]-2-methylpropanenitrile.
What is the SMILES notation for 3-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]-methylamino]-2-methylpropanenitrile?
The canonical SMILES for 3-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]-methylamino]-2-methylpropanenitrile is CCCNc1ncc(F)c(N(C)CC(C)C#N)n1.
What is the InChIKey of 3-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]-methylamino]-2-methylpropanenitrile?
The InChIKey is FNTRVEIDQDSYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FN5/c1-4-5-15-12-16-7-10(13)11(17-12)18(3)8-9(2)6-14/h7,9H,4-5,8H2,1-3H3,(H,15,16,17).
What are the key properties of 3-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]-methylamino]-2-methylpropanenitrile?
3-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]-methylamino]-2-methylpropanenitrile has a molecular weight of 251.31 g/mol, XLogP of 2.03, 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]-2-methylpropanenitrile is sourced from PubChem (CID 80809891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).