5-[2-(3-aminophenyl)ethenyl]-2-N-(3-fluorophenyl)-4-N-propylpyrimidine-2,4-diamine

C21H22FN5 — CID 123393726

IUPAC5-[2-(3-aminophenyl)ethenyl]-2-N-(3-fluorophenyl)-4-N-propylpyrimidine-2,4-diamine
SMILESCCCNc1nc(Nc2cccc(F)c2)ncc1C=Cc1cccc(N)c1
InChIInChI=1S/C21H22FN5/c1-2-11-24-20-16(10-9-15-5-3-7-18(23)12-15)14-25-21(27-20)26-19-8-4-6-17(22)13-19/h3-10,12-14H,2,11,23H2,1H3,(H2,24,25,26,27)
InChIKeyYBGKLUHICKNWEY-UHFFFAOYSA-N
MW363.44 g/mol
LogP4.93
Rot. Bonds7

About 5-[2-(3-aminophenyl)ethenyl]-2-N-(3-fluorophenyl)-4-N-propylpyrimidine-2,4-diamine

5-[2-(3-aminophenyl)ethenyl]-2-N-(3-fluorophenyl)-4-N-propylpyrimidine-2,4-diamine (PubChem CID 123393726) has the molecular formula C21H22FN5 and a molecular weight of 363.44 g/mol. Its IUPAC name is 5-[2-(3-aminophenyl)ethenyl]-2-N-(3-fluorophenyl)-4-N-propylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[2-(3-aminophenyl)ethenyl]-2-N-(3-fluorophenyl)-4-N-propylpyrimidine-2,4-diamine
PubChem CID123393726
Molecular FormulaC21H22FN5
Molecular Weight363.44 g/mol
Exact Mass363.19
IUPAC Name5-[2-(3-aminophenyl)ethenyl]-2-N-(3-fluorophenyl)-4-N-propylpyrimidine-2,4-diamine
SMILESCCCNc1nc(Nc2cccc(F)c2)ncc1C=Cc1cccc(N)c1
InChIInChI=1S/C21H22FN5/c1-2-11-24-20-16(10-9-15-5-3-7-18(23)12-15)14-25-21(27-20)26-19-8-4-6-17(22)13-19/h3-10,12-14H,2,11,23H2,1H3,(H2,24,25,26,27)
InChIKeyYBGKLUHICKNWEY-UHFFFAOYSA-N
XLogP4.93
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-fluoroanilino)-4-(propylamino)pyrimidine-5-carbonyl chloride
CID 90052201
N-[(E)-5-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]-3-iminopent-4-enyl]-2-(methylamino)acetamide
CID 90052515
4-N-(3-fluorophenyl)-5-methyl-6-N-propylpyrimidine-4,6-diamine
CID 80760533
diethyl 2-[4-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]-2-methylbut-3-yn-2-yl]propanedioate
CID 90052124
4-N-(3-fluorophenyl)-2-N-propylthieno[2,3-d]pyrimidine-2,4-diamine
CID 103323565
2-N,4-N-bis(3-aminophenyl)-5-fluoropyrimidine-2,4-diamine;hydron
CID 69247498
3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propanamide
CID 68621888
N-[2-[[2-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]-2-hydrazinylideneethylidene]amino]ethyl]-2-(methylamino)acetamide
CID 163502215
tert-butyl N-[(2S)-1-[3-[[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]methylamino]anilino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 90051751
5-fluoro-4-N-[2-(3-fluorophenyl)ethyl]-2-N-propylpyrimidine-2,4-diamine
CID 80774383
3-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]benzonitrile
CID 80760830
3-N-(5-propylpyrimidin-2-yl)benzene-1,3-diamine
CID 116974873

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-aminophenyl)ethenyl]-2-N-(3-fluorophenyl)-4-N-propylpyrimidine-2,4-diamine?
The IUPAC name of 5-[2-(3-aminophenyl)ethenyl]-2-N-(3-fluorophenyl)-4-N-propylpyrimidine-2,4-diamine (CID 123393726) is 5-[2-(3-aminophenyl)ethenyl]-2-N-(3-fluorophenyl)-4-N-propylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-[2-(3-aminophenyl)ethenyl]-2-N-(3-fluorophenyl)-4-N-propylpyrimidine-2,4-diamine?
The canonical SMILES for 5-[2-(3-aminophenyl)ethenyl]-2-N-(3-fluorophenyl)-4-N-propylpyrimidine-2,4-diamine is CCCNc1nc(Nc2cccc(F)c2)ncc1C=Cc1cccc(N)c1.
What is the InChIKey of 5-[2-(3-aminophenyl)ethenyl]-2-N-(3-fluorophenyl)-4-N-propylpyrimidine-2,4-diamine?
The InChIKey is YBGKLUHICKNWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5/c1-2-11-24-20-16(10-9-15-5-3-7-18(23)12-15)14-25-21(27-20)26-19-8-4-6-17(22)13-19/h3-10,12-14H,2,11,23H2,1H3,(H2,24,25,26,27).
What are the key properties of 5-[2-(3-aminophenyl)ethenyl]-2-N-(3-fluorophenyl)-4-N-propylpyrimidine-2,4-diamine?
5-[2-(3-aminophenyl)ethenyl]-2-N-(3-fluorophenyl)-4-N-propylpyrimidine-2,4-diamine has a molecular weight of 363.44 g/mol, XLogP of 4.93, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-aminophenyl)ethenyl]-2-N-(3-fluorophenyl)-4-N-propylpyrimidine-2,4-diamine is sourced from PubChem (CID 123393726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).