3-[[4-(cyclopropylamino)-5-fluoropyrimidin-2-yl]amino]benzaldehyde

C14H13FN4O — CID 87314057

IUPAC3-[[4-(cyclopropylamino)-5-fluoropyrimidin-2-yl]amino]benzaldehyde
SMILESO=Cc1cccc(Nc2ncc(F)c(NC3CC3)n2)c1
InChIInChI=1S/C14H13FN4O/c15-12-7-16-14(19-13(12)17-10-4-5-10)18-11-3-1-2-9(6-11)8-20/h1-3,6-8,10H,4-5H2,(H2,16,17,18,19)
InChIKeyXGLWRHRNJZLJLG-UHFFFAOYSA-N
MW272.28 g/mol
LogP2.75
Rot. Bonds5

About 3-[[4-(cyclopropylamino)-5-fluoropyrimidin-2-yl]amino]benzaldehyde

3-[[4-(cyclopropylamino)-5-fluoropyrimidin-2-yl]amino]benzaldehyde (PubChem CID 87314057) has the molecular formula C14H13FN4O and a molecular weight of 272.28 g/mol. Its IUPAC name is 3-[[4-(cyclopropylamino)-5-fluoropyrimidin-2-yl]amino]benzaldehyde.

Molecular Properties

Compound Name3-[[4-(cyclopropylamino)-5-fluoropyrimidin-2-yl]amino]benzaldehyde
PubChem CID87314057
Molecular FormulaC14H13FN4O
Molecular Weight272.28 g/mol
Exact Mass272.11
IUPAC Name3-[[4-(cyclopropylamino)-5-fluoropyrimidin-2-yl]amino]benzaldehyde
SMILESO=Cc1cccc(Nc2ncc(F)c(NC3CC3)n2)c1
InChIInChI=1S/C14H13FN4O/c15-12-7-16-14(19-13(12)17-10-4-5-10)18-11-3-1-2-9(6-11)8-20/h1-3,6-8,10H,4-5H2,(H2,16,17,18,19)
InChIKeyXGLWRHRNJZLJLG-UHFFFAOYSA-N
XLogP2.75
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-N-(4-ethoxycyclohexyl)-2-N-(3-ethoxyphenyl)-5-fluoropyrimidine-2,4-diamine
CID 91023038
4-[[5-chloro-4-(cyclopropylamino)pyrimidin-2-yl]amino]benzaldehyde
CID 87670630
2-N,4-N-bis(3-aminophenyl)-5-fluoropyrimidine-2,4-diamine;hydron
CID 69247498
5-fluoro-2-N-phenyl-4-N-piperidin-3-ylpyrimidine-2,4-diamine
CID 71014823
N-cyclopropyl-5-fluoro-2-hydrazinylpyrimidin-4-amine
CID 80931605
3-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]benzamide
CID 68665074
N-[3-[[5-acetyl-4-(cyclopropylamino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 58098819
4-N-cyclopropyl-2-N-[3-(dimethylamino)phenyl]-5-methylpyrimidine-2,4-diamine
CID 117091195
5-fluoro-2-N,4-N-bis(3-phenylphenyl)pyrimidine-2,4-diamine
CID 66759549
1-[3-[[4-(cyclobutylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]ethanone
CID 67218138
5-fluoro-2-N,4-N-bis(3-methoxyphenyl)pyrimidine-2,4-diamine
CID 22061080
5-fluoro-2-N,4-N-bis(3-methylsulfanylphenyl)pyrimidine-2,4-diamine
CID 1284769

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(cyclopropylamino)-5-fluoropyrimidin-2-yl]amino]benzaldehyde?
The IUPAC name of 3-[[4-(cyclopropylamino)-5-fluoropyrimidin-2-yl]amino]benzaldehyde (CID 87314057) is 3-[[4-(cyclopropylamino)-5-fluoropyrimidin-2-yl]amino]benzaldehyde.
What is the SMILES notation for 3-[[4-(cyclopropylamino)-5-fluoropyrimidin-2-yl]amino]benzaldehyde?
The canonical SMILES for 3-[[4-(cyclopropylamino)-5-fluoropyrimidin-2-yl]amino]benzaldehyde is O=Cc1cccc(Nc2ncc(F)c(NC3CC3)n2)c1.
What is the InChIKey of 3-[[4-(cyclopropylamino)-5-fluoropyrimidin-2-yl]amino]benzaldehyde?
The InChIKey is XGLWRHRNJZLJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN4O/c15-12-7-16-14(19-13(12)17-10-4-5-10)18-11-3-1-2-9(6-11)8-20/h1-3,6-8,10H,4-5H2,(H2,16,17,18,19).
What are the key properties of 3-[[4-(cyclopropylamino)-5-fluoropyrimidin-2-yl]amino]benzaldehyde?
3-[[4-(cyclopropylamino)-5-fluoropyrimidin-2-yl]amino]benzaldehyde has a molecular weight of 272.28 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(cyclopropylamino)-5-fluoropyrimidin-2-yl]amino]benzaldehyde is sourced from PubChem (CID 87314057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).