1-(2-butylpyrimidin-5-yl)-N-[[4-(2-fluorophenyl)oxan-4-yl]methyl]methanamine

C21H28FN3O — CID 46957342

IUPAC1-(2-butylpyrimidin-5-yl)-N-[[4-(2-fluorophenyl)oxan-4-yl]methyl]methanamine
SMILESCCCCc1ncc(CNCC2(c3ccccc3F)CCOCC2)cn1
InChIInChI=1S/C21H28FN3O/c1-2-3-8-20-24-14-17(15-25-20)13-23-16-21(9-11-26-12-10-21)18-6-4-5-7-19(18)22/h4-7,14-15,23H,2-3,8-13,16H2,1H3
InChIKeySQNOBGBDYNRYDN-UHFFFAOYSA-N
MW357.47 g/mol
LogP3.80
Rot. Bonds8

About 1-(2-butylpyrimidin-5-yl)-N-[[4-(2-fluorophenyl)oxan-4-yl]methyl]methanamine

1-(2-butylpyrimidin-5-yl)-N-[[4-(2-fluorophenyl)oxan-4-yl]methyl]methanamine (PubChem CID 46957342) has the molecular formula C21H28FN3O and a molecular weight of 357.47 g/mol. Its IUPAC name is 1-(2-butylpyrimidin-5-yl)-N-[[4-(2-fluorophenyl)oxan-4-yl]methyl]methanamine.

Molecular Properties

Compound Name1-(2-butylpyrimidin-5-yl)-N-[[4-(2-fluorophenyl)oxan-4-yl]methyl]methanamine
PubChem CID46957342
Molecular FormulaC21H28FN3O
Molecular Weight357.47 g/mol
Exact Mass357.22
IUPAC Name1-(2-butylpyrimidin-5-yl)-N-[[4-(2-fluorophenyl)oxan-4-yl]methyl]methanamine
SMILESCCCCc1ncc(CNCC2(c3ccccc3F)CCOCC2)cn1
InChIInChI=1S/C21H28FN3O/c1-2-3-8-20-24-14-17(15-25-20)13-23-16-21(9-11-26-12-10-21)18-6-4-5-7-19(18)22/h4-7,14-15,23H,2-3,8-13,16H2,1H3
InChIKeySQNOBGBDYNRYDN-UHFFFAOYSA-N
XLogP3.80
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.47
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-butylpyrimidin-5-yl)-N-[[4-(2-fluorophenyl)oxan-4-yl]methyl]methanamine?
The IUPAC name of 1-(2-butylpyrimidin-5-yl)-N-[[4-(2-fluorophenyl)oxan-4-yl]methyl]methanamine (CID 46957342) is 1-(2-butylpyrimidin-5-yl)-N-[[4-(2-fluorophenyl)oxan-4-yl]methyl]methanamine.
What is the SMILES notation for 1-(2-butylpyrimidin-5-yl)-N-[[4-(2-fluorophenyl)oxan-4-yl]methyl]methanamine?
The canonical SMILES for 1-(2-butylpyrimidin-5-yl)-N-[[4-(2-fluorophenyl)oxan-4-yl]methyl]methanamine is CCCCc1ncc(CNCC2(c3ccccc3F)CCOCC2)cn1.
What is the InChIKey of 1-(2-butylpyrimidin-5-yl)-N-[[4-(2-fluorophenyl)oxan-4-yl]methyl]methanamine?
The InChIKey is SQNOBGBDYNRYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O/c1-2-3-8-20-24-14-17(15-25-20)13-23-16-21(9-11-26-12-10-21)18-6-4-5-7-19(18)22/h4-7,14-15,23H,2-3,8-13,16H2,1H3.
What are the key properties of 1-(2-butylpyrimidin-5-yl)-N-[[4-(2-fluorophenyl)oxan-4-yl]methyl]methanamine?
1-(2-butylpyrimidin-5-yl)-N-[[4-(2-fluorophenyl)oxan-4-yl]methyl]methanamine has a molecular weight of 357.47 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butylpyrimidin-5-yl)-N-[[4-(2-fluorophenyl)oxan-4-yl]methyl]methanamine is sourced from PubChem (CID 46957342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).