4-[2-(4-aminopiperidin-1-yl)-1-(3-hydroxypropyl)-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile

C19H22FN5O2 — CID 118483141

IUPAC4-[2-(4-aminopiperidin-1-yl)-1-(3-hydroxypropyl)-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(-c2cc(=O)n(CCCO)c(N3CCC(N)CC3)n2)cc1F
InChIInChI=1S/C19H22FN5O2/c20-16-10-13(2-3-14(16)12-21)17-11-18(27)25(6-1-9-26)19(23-17)24-7-4-15(22)5-8-24/h2-3,10-11,15,26H,1,4-9,22H2
InChIKeyCWRUDEQYPPAVPO-UHFFFAOYSA-N
MW371.42 g/mol
LogP1.23
Rot. Bonds5

About 4-[2-(4-aminopiperidin-1-yl)-1-(3-hydroxypropyl)-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile

4-[2-(4-aminopiperidin-1-yl)-1-(3-hydroxypropyl)-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile (PubChem CID 118483141) has the molecular formula C19H22FN5O2 and a molecular weight of 371.42 g/mol. Its IUPAC name is 4-[2-(4-aminopiperidin-1-yl)-1-(3-hydroxypropyl)-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[2-(4-aminopiperidin-1-yl)-1-(3-hydroxypropyl)-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
PubChem CID118483141
Molecular FormulaC19H22FN5O2
Molecular Weight371.42 g/mol
Exact Mass371.18
IUPAC Name4-[2-(4-aminopiperidin-1-yl)-1-(3-hydroxypropyl)-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(-c2cc(=O)n(CCCO)c(N3CCC(N)CC3)n2)cc1F
InChIInChI=1S/C19H22FN5O2/c20-16-10-13(2-3-14(16)12-21)17-11-18(27)25(6-1-9-26)19(23-17)24-7-4-15(22)5-8-24/h2-3,10-11,15,26H,1,4-9,22H2
InChIKeyCWRUDEQYPPAVPO-UHFFFAOYSA-N
XLogP1.23
TPSA108.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

US9771329, Example 99
CID 118483147
US10023543, Example 121
CID 118483170
US10023543, Example 13
CID 118483190
US10023543, Example 108
CID 118483194
US10023543, Example 20
CID 118483202
US10023543, Example 109
CID 118483203
US10023543, Example 14
CID 118483214
US10023543, Example 110
CID 118483218
US11028066, Example 46
CID 118610168
US11028066, Example 64
CID 118610174
4-(4-Fluorophenyl)-6-hydroxy-2-(3-morpholinopropylamino)pyrimidine-5-carbonitrile
CID 135434869
2-Amino-6-(3-fluorophenyl)-5-[1-(3-hydroxypropyl)-6-oxo-3-pyridinyl]-3-prop-2-enylpyrimidin-4-one
CID 21073988

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-aminopiperidin-1-yl)-1-(3-hydroxypropyl)-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[2-(4-aminopiperidin-1-yl)-1-(3-hydroxypropyl)-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile (CID 118483141) is 4-[2-(4-aminopiperidin-1-yl)-1-(3-hydroxypropyl)-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[2-(4-aminopiperidin-1-yl)-1-(3-hydroxypropyl)-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[2-(4-aminopiperidin-1-yl)-1-(3-hydroxypropyl)-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile is N#Cc1ccc(-c2cc(=O)n(CCCO)c(N3CCC(N)CC3)n2)cc1F.
What is the InChIKey of 4-[2-(4-aminopiperidin-1-yl)-1-(3-hydroxypropyl)-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
The InChIKey is CWRUDEQYPPAVPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5O2/c20-16-10-13(2-3-14(16)12-21)17-11-18(27)25(6-1-9-26)19(23-17)24-7-4-15(22)5-8-24/h2-3,10-11,15,26H,1,4-9,22H2.
What are the key properties of 4-[2-(4-aminopiperidin-1-yl)-1-(3-hydroxypropyl)-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
4-[2-(4-aminopiperidin-1-yl)-1-(3-hydroxypropyl)-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile has a molecular weight of 371.42 g/mol, XLogP of 1.23, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-aminopiperidin-1-yl)-1-(3-hydroxypropyl)-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 118483141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).