4-[4-(4-fluorophenyl)piperidin-1-yl]-2,6-bis(2-hydroxyethylamino)pyrimidine-5-carbonitrile

C20H25FN6O2 — CID 18753197

IUPAC4-[4-(4-fluorophenyl)piperidin-1-yl]-2,6-bis(2-hydroxyethylamino)pyrimidine-5-carbonitrile
SMILESN#Cc1c(NCCO)nc(NCCO)nc1N1CCC(c2ccc(F)cc2)CC1
InChIInChI=1S/C20H25FN6O2/c21-16-3-1-14(2-4-16)15-5-9-27(10-6-15)19-17(13-22)18(23-7-11-28)25-20(26-19)24-8-12-29/h1-4,15,28-29H,5-12H2,(H2,23,24,25,26)
InChIKeyXSLGSDHYGRJNSS-UHFFFAOYSA-N
MW400.46 g/mol
LogP1.68
Rot. Bonds8

About 4-[4-(4-fluorophenyl)piperidin-1-yl]-2,6-bis(2-hydroxyethylamino)pyrimidine-5-carbonitrile

4-[4-(4-fluorophenyl)piperidin-1-yl]-2,6-bis(2-hydroxyethylamino)pyrimidine-5-carbonitrile (PubChem CID 18753197) has the molecular formula C20H25FN6O2 and a molecular weight of 400.46 g/mol. Its IUPAC name is 4-[4-(4-fluorophenyl)piperidin-1-yl]-2,6-bis(2-hydroxyethylamino)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[4-(4-fluorophenyl)piperidin-1-yl]-2,6-bis(2-hydroxyethylamino)pyrimidine-5-carbonitrile
PubChem CID18753197
Molecular FormulaC20H25FN6O2
Molecular Weight400.46 g/mol
Exact Mass400.20
IUPAC Name4-[4-(4-fluorophenyl)piperidin-1-yl]-2,6-bis(2-hydroxyethylamino)pyrimidine-5-carbonitrile
SMILESN#Cc1c(NCCO)nc(NCCO)nc1N1CCC(c2ccc(F)cc2)CC1
InChIInChI=1S/C20H25FN6O2/c21-16-3-1-14(2-4-16)15-5-9-27(10-6-15)19-17(13-22)18(23-7-11-28)25-20(26-19)24-8-12-29/h1-4,15,28-29H,5-12H2,(H2,23,24,25,26)
InChIKeyXSLGSDHYGRJNSS-UHFFFAOYSA-N
XLogP1.68
TPSA117.33 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 51.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-fluorophenyl)piperidin-1-yl]-2,6-bis(2-hydroxyethylamino)pyrimidine-5-carbonitrile?
The IUPAC name of 4-[4-(4-fluorophenyl)piperidin-1-yl]-2,6-bis(2-hydroxyethylamino)pyrimidine-5-carbonitrile (CID 18753197) is 4-[4-(4-fluorophenyl)piperidin-1-yl]-2,6-bis(2-hydroxyethylamino)pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[4-(4-fluorophenyl)piperidin-1-yl]-2,6-bis(2-hydroxyethylamino)pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[4-(4-fluorophenyl)piperidin-1-yl]-2,6-bis(2-hydroxyethylamino)pyrimidine-5-carbonitrile is N#Cc1c(NCCO)nc(NCCO)nc1N1CCC(c2ccc(F)cc2)CC1.
What is the InChIKey of 4-[4-(4-fluorophenyl)piperidin-1-yl]-2,6-bis(2-hydroxyethylamino)pyrimidine-5-carbonitrile?
The InChIKey is XSLGSDHYGRJNSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN6O2/c21-16-3-1-14(2-4-16)15-5-9-27(10-6-15)19-17(13-22)18(23-7-11-28)25-20(26-19)24-8-12-29/h1-4,15,28-29H,5-12H2,(H2,23,24,25,26).
What are the key properties of 4-[4-(4-fluorophenyl)piperidin-1-yl]-2,6-bis(2-hydroxyethylamino)pyrimidine-5-carbonitrile?
4-[4-(4-fluorophenyl)piperidin-1-yl]-2,6-bis(2-hydroxyethylamino)pyrimidine-5-carbonitrile has a molecular weight of 400.46 g/mol, XLogP of 1.68, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-fluorophenyl)piperidin-1-yl]-2,6-bis(2-hydroxyethylamino)pyrimidine-5-carbonitrile is sourced from PubChem (CID 18753197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).