4-(2,4-dimethyl-2H-pyrimidin-1-yl)-2-fluoro-N-[3-(tetrazol-1-yl)propyl]aniline

C16H20FN7 — CID 153407957

IUPAC4-(2,4-dimethyl-2H-pyrimidin-1-yl)-2-fluoro-N-[3-(tetrazol-1-yl)propyl]aniline
SMILESCC1=NC(C)N(c2ccc(NCCCn3cnnn3)c(F)c2)C=C1
InChIInChI=1S/C16H20FN7/c1-12-6-9-24(13(2)20-12)14-4-5-16(15(17)10-14)18-7-3-8-23-11-19-21-22-23/h4-6,9-11,13,18H,3,7-8H2,1-2H3
InChIKeyIJNIANHSXSSVBQ-UHFFFAOYSA-N
MW329.38 g/mol
LogP2.45
Rot. Bonds6

About 4-(2,4-dimethyl-2H-pyrimidin-1-yl)-2-fluoro-N-[3-(tetrazol-1-yl)propyl]aniline

4-(2,4-dimethyl-2H-pyrimidin-1-yl)-2-fluoro-N-[3-(tetrazol-1-yl)propyl]aniline (PubChem CID 153407957) has the molecular formula C16H20FN7 and a molecular weight of 329.38 g/mol. Its IUPAC name is 4-(2,4-dimethyl-2H-pyrimidin-1-yl)-2-fluoro-N-[3-(tetrazol-1-yl)propyl]aniline.

Molecular Properties

Compound Name4-(2,4-dimethyl-2H-pyrimidin-1-yl)-2-fluoro-N-[3-(tetrazol-1-yl)propyl]aniline
PubChem CID153407957
Molecular FormulaC16H20FN7
Molecular Weight329.38 g/mol
Exact Mass329.18
IUPAC Name4-(2,4-dimethyl-2H-pyrimidin-1-yl)-2-fluoro-N-[3-(tetrazol-1-yl)propyl]aniline
SMILESCC1=NC(C)N(c2ccc(NCCCn3cnnn3)c(F)c2)C=C1
InChIInChI=1S/C16H20FN7/c1-12-6-9-24(13(2)20-12)14-4-5-16(15(17)10-14)18-7-3-8-23-11-19-21-22-23/h4-6,9-11,13,18H,3,7-8H2,1-2H3
InChIKeyIJNIANHSXSSVBQ-UHFFFAOYSA-N
XLogP2.45
TPSA71.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethyl-2H-pyrimidin-1-yl)-2-fluoro-N-[3-(tetrazol-1-yl)propyl]aniline?
The IUPAC name of 4-(2,4-dimethyl-2H-pyrimidin-1-yl)-2-fluoro-N-[3-(tetrazol-1-yl)propyl]aniline (CID 153407957) is 4-(2,4-dimethyl-2H-pyrimidin-1-yl)-2-fluoro-N-[3-(tetrazol-1-yl)propyl]aniline.
What is the SMILES notation for 4-(2,4-dimethyl-2H-pyrimidin-1-yl)-2-fluoro-N-[3-(tetrazol-1-yl)propyl]aniline?
The canonical SMILES for 4-(2,4-dimethyl-2H-pyrimidin-1-yl)-2-fluoro-N-[3-(tetrazol-1-yl)propyl]aniline is CC1=NC(C)N(c2ccc(NCCCn3cnnn3)c(F)c2)C=C1.
What is the InChIKey of 4-(2,4-dimethyl-2H-pyrimidin-1-yl)-2-fluoro-N-[3-(tetrazol-1-yl)propyl]aniline?
The InChIKey is IJNIANHSXSSVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN7/c1-12-6-9-24(13(2)20-12)14-4-5-16(15(17)10-14)18-7-3-8-23-11-19-21-22-23/h4-6,9-11,13,18H,3,7-8H2,1-2H3.
What are the key properties of 4-(2,4-dimethyl-2H-pyrimidin-1-yl)-2-fluoro-N-[3-(tetrazol-1-yl)propyl]aniline?
4-(2,4-dimethyl-2H-pyrimidin-1-yl)-2-fluoro-N-[3-(tetrazol-1-yl)propyl]aniline has a molecular weight of 329.38 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethyl-2H-pyrimidin-1-yl)-2-fluoro-N-[3-(tetrazol-1-yl)propyl]aniline is sourced from PubChem (CID 153407957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).