2-[6-[4-(4-amino-2-oxopyrimidin-1-yl)oxypiperidin-1-yl]-5-fluoropyrimidin-4-yl]oxybenzonitrile

C20H18FN7O3 — CID 46879995

IUPAC2-[6-[4-(4-amino-2-oxopyrimidin-1-yl)oxypiperidin-1-yl]-5-fluoropyrimidin-4-yl]oxybenzonitrile
SMILESN#Cc1ccccc1Oc1ncnc(N2CCC(On3ccc(N)nc3=O)CC2)c1F
InChIInChI=1S/C20H18FN7O3/c21-17-18(24-12-25-19(17)30-15-4-2-1-3-13(15)11-22)27-8-5-14(6-9-27)31-28-10-7-16(23)26-20(28)29/h1-4,7,10,12,14H,5-6,8-9H2,(H2,23,26,29)
InChIKeyQVDSNGZBECVWHI-UHFFFAOYSA-N
MW423.41 g/mol
LogP1.52
Rot. Bonds5

About 2-[6-[4-(4-amino-2-oxopyrimidin-1-yl)oxypiperidin-1-yl]-5-fluoropyrimidin-4-yl]oxybenzonitrile

2-[6-[4-(4-amino-2-oxopyrimidin-1-yl)oxypiperidin-1-yl]-5-fluoropyrimidin-4-yl]oxybenzonitrile (PubChem CID 46879995) has the molecular formula C20H18FN7O3 and a molecular weight of 423.41 g/mol. Its IUPAC name is 2-[6-[4-(4-amino-2-oxopyrimidin-1-yl)oxypiperidin-1-yl]-5-fluoropyrimidin-4-yl]oxybenzonitrile.

Molecular Properties

Compound Name2-[6-[4-(4-amino-2-oxopyrimidin-1-yl)oxypiperidin-1-yl]-5-fluoropyrimidin-4-yl]oxybenzonitrile
PubChem CID46879995
Molecular FormulaC20H18FN7O3
Molecular Weight423.41 g/mol
Exact Mass423.15
IUPAC Name2-[6-[4-(4-amino-2-oxopyrimidin-1-yl)oxypiperidin-1-yl]-5-fluoropyrimidin-4-yl]oxybenzonitrile
SMILESN#Cc1ccccc1Oc1ncnc(N2CCC(On3ccc(N)nc3=O)CC2)c1F
InChIInChI=1S/C20H18FN7O3/c21-17-18(24-12-25-19(17)30-15-4-2-1-3-13(15)11-22)27-8-5-14(6-9-27)31-28-10-7-16(23)26-20(28)29/h1-4,7,10,12,14H,5-6,8-9H2,(H2,23,26,29)
InChIKeyQVDSNGZBECVWHI-UHFFFAOYSA-N
XLogP1.52
TPSA132.18 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.41
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-(4-amino-2-oxopyrimidin-1-yl)oxypiperidin-1-yl]-5-fluoropyrimidin-4-yl]oxybenzonitrile?
The IUPAC name of 2-[6-[4-(4-amino-2-oxopyrimidin-1-yl)oxypiperidin-1-yl]-5-fluoropyrimidin-4-yl]oxybenzonitrile (CID 46879995) is 2-[6-[4-(4-amino-2-oxopyrimidin-1-yl)oxypiperidin-1-yl]-5-fluoropyrimidin-4-yl]oxybenzonitrile.
What is the SMILES notation for 2-[6-[4-(4-amino-2-oxopyrimidin-1-yl)oxypiperidin-1-yl]-5-fluoropyrimidin-4-yl]oxybenzonitrile?
The canonical SMILES for 2-[6-[4-(4-amino-2-oxopyrimidin-1-yl)oxypiperidin-1-yl]-5-fluoropyrimidin-4-yl]oxybenzonitrile is N#Cc1ccccc1Oc1ncnc(N2CCC(On3ccc(N)nc3=O)CC2)c1F.
What is the InChIKey of 2-[6-[4-(4-amino-2-oxopyrimidin-1-yl)oxypiperidin-1-yl]-5-fluoropyrimidin-4-yl]oxybenzonitrile?
The InChIKey is QVDSNGZBECVWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN7O3/c21-17-18(24-12-25-19(17)30-15-4-2-1-3-13(15)11-22)27-8-5-14(6-9-27)31-28-10-7-16(23)26-20(28)29/h1-4,7,10,12,14H,5-6,8-9H2,(H2,23,26,29).
What are the key properties of 2-[6-[4-(4-amino-2-oxopyrimidin-1-yl)oxypiperidin-1-yl]-5-fluoropyrimidin-4-yl]oxybenzonitrile?
2-[6-[4-(4-amino-2-oxopyrimidin-1-yl)oxypiperidin-1-yl]-5-fluoropyrimidin-4-yl]oxybenzonitrile has a molecular weight of 423.41 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-(4-amino-2-oxopyrimidin-1-yl)oxypiperidin-1-yl]-5-fluoropyrimidin-4-yl]oxybenzonitrile is sourced from PubChem (CID 46879995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).