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

C19H24FN7O2 — CID 18753236

IUPAC4-[4-(4-fluorophenyl)piperazin-1-yl]-2,6-bis(2-hydroxyethylamino)pyrimidine-5-carbonitrile
SMILESN#Cc1c(NCCO)nc(NCCO)nc1N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C19H24FN7O2/c20-14-1-3-15(4-2-14)26-7-9-27(10-8-26)18-16(13-21)17(22-5-11-28)24-19(25-18)23-6-12-29/h1-4,28-29H,5-12H2,(H2,22,23,24,25)
InChIKeyHIXNXHVUVHEJIU-UHFFFAOYSA-N
MW401.45 g/mol
LogP0.62
Rot. Bonds8

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

4-[4-(4-fluorophenyl)piperazin-1-yl]-2,6-bis(2-hydroxyethylamino)pyrimidine-5-carbonitrile (PubChem CID 18753236) has the molecular formula C19H24FN7O2 and a molecular weight of 401.45 g/mol. Its IUPAC name is 4-[4-(4-fluorophenyl)piperazin-1-yl]-2,6-bis(2-hydroxyethylamino)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[4-(4-fluorophenyl)piperazin-1-yl]-2,6-bis(2-hydroxyethylamino)pyrimidine-5-carbonitrile
PubChem CID18753236
Molecular FormulaC19H24FN7O2
Molecular Weight401.45 g/mol
Exact Mass401.20
IUPAC Name4-[4-(4-fluorophenyl)piperazin-1-yl]-2,6-bis(2-hydroxyethylamino)pyrimidine-5-carbonitrile
SMILESN#Cc1c(NCCO)nc(NCCO)nc1N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C19H24FN7O2/c20-14-1-3-15(4-2-14)26-7-9-27(10-8-26)18-16(13-21)17(22-5-11-28)24-19(25-18)23-6-12-29/h1-4,28-29H,5-12H2,(H2,22,23,24,25)
InChIKeyHIXNXHVUVHEJIU-UHFFFAOYSA-N
XLogP0.62
TPSA120.57 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 50.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-fluorophenyl)piperazin-1-yl]-2,6-bis(2-hydroxyethylamino)pyrimidine-5-carbonitrile?
The IUPAC name of 4-[4-(4-fluorophenyl)piperazin-1-yl]-2,6-bis(2-hydroxyethylamino)pyrimidine-5-carbonitrile (CID 18753236) is 4-[4-(4-fluorophenyl)piperazin-1-yl]-2,6-bis(2-hydroxyethylamino)pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[4-(4-fluorophenyl)piperazin-1-yl]-2,6-bis(2-hydroxyethylamino)pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[4-(4-fluorophenyl)piperazin-1-yl]-2,6-bis(2-hydroxyethylamino)pyrimidine-5-carbonitrile is N#Cc1c(NCCO)nc(NCCO)nc1N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 4-[4-(4-fluorophenyl)piperazin-1-yl]-2,6-bis(2-hydroxyethylamino)pyrimidine-5-carbonitrile?
The InChIKey is HIXNXHVUVHEJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN7O2/c20-14-1-3-15(4-2-14)26-7-9-27(10-8-26)18-16(13-21)17(22-5-11-28)24-19(25-18)23-6-12-29/h1-4,28-29H,5-12H2,(H2,22,23,24,25).
What are the key properties of 4-[4-(4-fluorophenyl)piperazin-1-yl]-2,6-bis(2-hydroxyethylamino)pyrimidine-5-carbonitrile?
4-[4-(4-fluorophenyl)piperazin-1-yl]-2,6-bis(2-hydroxyethylamino)pyrimidine-5-carbonitrile has a molecular weight of 401.45 g/mol, XLogP of 0.62, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-fluorophenyl)piperazin-1-yl]-2,6-bis(2-hydroxyethylamino)pyrimidine-5-carbonitrile is sourced from PubChem (CID 18753236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).