4-fluoro-1-N-[(2-methylpyrimidin-4-yl)methyl]-5-propoxybenzene-1,2-diamine

C15H19FN4O — CID 63592969

IUPAC4-fluoro-1-N-[(2-methylpyrimidin-4-yl)methyl]-5-propoxybenzene-1,2-diamine
SMILESCCCOc1cc(NCc2ccnc(C)n2)c(N)cc1F
InChIInChI=1S/C15H19FN4O/c1-3-6-21-15-8-14(13(17)7-12(15)16)19-9-11-4-5-18-10(2)20-11/h4-5,7-8,19H,3,6,9,17H2,1-2H3
InChIKeyAQILOAITFZBCSF-UHFFFAOYSA-N
MW290.34 g/mol
LogP2.91
Rot. Bonds6

About 4-fluoro-1-N-[(2-methylpyrimidin-4-yl)methyl]-5-propoxybenzene-1,2-diamine

4-fluoro-1-N-[(2-methylpyrimidin-4-yl)methyl]-5-propoxybenzene-1,2-diamine (PubChem CID 63592969) has the molecular formula C15H19FN4O and a molecular weight of 290.34 g/mol. Its IUPAC name is 4-fluoro-1-N-[(2-methylpyrimidin-4-yl)methyl]-5-propoxybenzene-1,2-diamine.

Molecular Properties

Compound Name4-fluoro-1-N-[(2-methylpyrimidin-4-yl)methyl]-5-propoxybenzene-1,2-diamine
PubChem CID63592969
Molecular FormulaC15H19FN4O
Molecular Weight290.34 g/mol
Exact Mass290.15
IUPAC Name4-fluoro-1-N-[(2-methylpyrimidin-4-yl)methyl]-5-propoxybenzene-1,2-diamine
SMILESCCCOc1cc(NCc2ccnc(C)n2)c(N)cc1F
InChIInChI=1S/C15H19FN4O/c1-3-6-21-15-8-14(13(17)7-12(15)16)19-9-11-4-5-18-10(2)20-11/h4-5,7-8,19H,3,6,9,17H2,1-2H3
InChIKeyAQILOAITFZBCSF-UHFFFAOYSA-N
XLogP2.91
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-[(2-methylpyrimidin-4-yl)methyl]-2-propoxyaniline
CID 62746982
4-fluoro-1-N-[(2-fluorophenyl)methyl]-5-propoxybenzene-1,2-diamine
CID 63592209
N-[(2-methylpyrimidin-4-yl)methyl]-2-propoxyaniline
CID 62748401
4-fluoro-5-propoxy-1-N-(thiophen-3-ylmethyl)benzene-1,2-diamine
CID 63591947
4-ethoxy-5-fluoro-2-N-(1,2-oxazol-3-ylmethyl)benzene-1,2-diamine
CID 81170854
5-chloro-2-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]aniline
CID 62747144
3,4-difluoro-2-N-[(2-methylpyrimidin-4-yl)methyl]benzene-1,2-diamine
CID 62533698
2,3,5,6-tetrafluoro-N-[(2-methylpyrimidin-4-yl)methyl]aniline
CID 107644035
4-fluoro-1-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-5-propoxybenzene-1,2-diamine
CID 80684848
4-ethoxy-5-fluoro-2-N-[(4-methyl-3-pyridinyl)methyl]benzene-1,2-diamine
CID 114954536
4-ethoxy-5-fluoro-2-N-(1,3-thiazol-2-ylmethyl)benzene-1,2-diamine
CID 55216858
3-(2-amino-4-fluoro-5-propoxyanilino)-2-hydroxypropanamide
CID 106166701

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-N-[(2-methylpyrimidin-4-yl)methyl]-5-propoxybenzene-1,2-diamine?
The IUPAC name of 4-fluoro-1-N-[(2-methylpyrimidin-4-yl)methyl]-5-propoxybenzene-1,2-diamine (CID 63592969) is 4-fluoro-1-N-[(2-methylpyrimidin-4-yl)methyl]-5-propoxybenzene-1,2-diamine.
What is the SMILES notation for 4-fluoro-1-N-[(2-methylpyrimidin-4-yl)methyl]-5-propoxybenzene-1,2-diamine?
The canonical SMILES for 4-fluoro-1-N-[(2-methylpyrimidin-4-yl)methyl]-5-propoxybenzene-1,2-diamine is CCCOc1cc(NCc2ccnc(C)n2)c(N)cc1F.
What is the InChIKey of 4-fluoro-1-N-[(2-methylpyrimidin-4-yl)methyl]-5-propoxybenzene-1,2-diamine?
The InChIKey is AQILOAITFZBCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN4O/c1-3-6-21-15-8-14(13(17)7-12(15)16)19-9-11-4-5-18-10(2)20-11/h4-5,7-8,19H,3,6,9,17H2,1-2H3.
What are the key properties of 4-fluoro-1-N-[(2-methylpyrimidin-4-yl)methyl]-5-propoxybenzene-1,2-diamine?
4-fluoro-1-N-[(2-methylpyrimidin-4-yl)methyl]-5-propoxybenzene-1,2-diamine has a molecular weight of 290.34 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-N-[(2-methylpyrimidin-4-yl)methyl]-5-propoxybenzene-1,2-diamine is sourced from PubChem (CID 63592969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).