[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-[4-(6-propan-2-yloxypyrimidin-4-yl)piperazin-1-yl]methanone

C21H24FN7O2 — CID 66747742

IUPAC[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-[4-(6-propan-2-yloxypyrimidin-4-yl)piperazin-1-yl]methanone
SMILESCc1c(C(=O)N2CCN(c3cc(OC(C)C)ncn3)CC2)nnn1-c1ccc(F)cc1
InChIInChI=1S/C21H24FN7O2/c1-14(2)31-19-12-18(23-13-24-19)27-8-10-28(11-9-27)21(30)20-15(3)29(26-25-20)17-6-4-16(22)5-7-17/h4-7,12-14H,8-11H2,1-3H3
InChIKeyLNWBFATWYAYGEN-UHFFFAOYSA-N
MW425.47 g/mol
LogP2.25
Rot. Bonds5

About [1-(4-fluorophenyl)-5-methyltriazol-4-yl]-[4-(6-propan-2-yloxypyrimidin-4-yl)piperazin-1-yl]methanone

[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-[4-(6-propan-2-yloxypyrimidin-4-yl)piperazin-1-yl]methanone (PubChem CID 66747742) has the molecular formula C21H24FN7O2 and a molecular weight of 425.47 g/mol. Its IUPAC name is [1-(4-fluorophenyl)-5-methyltriazol-4-yl]-[4-(6-propan-2-yloxypyrimidin-4-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-[4-(6-propan-2-yloxypyrimidin-4-yl)piperazin-1-yl]methanone
PubChem CID66747742
Molecular FormulaC21H24FN7O2
Molecular Weight425.47 g/mol
Exact Mass425.20
IUPAC Name[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-[4-(6-propan-2-yloxypyrimidin-4-yl)piperazin-1-yl]methanone
SMILESCc1c(C(=O)N2CCN(c3cc(OC(C)C)ncn3)CC2)nnn1-c1ccc(F)cc1
InChIInChI=1S/C21H24FN7O2/c1-14(2)31-19-12-18(23-13-24-19)27-8-10-28(11-9-27)21(30)20-15(3)29(26-25-20)17-6-4-16(22)5-7-17/h4-7,12-14H,8-11H2,1-3H3
InChIKeyLNWBFATWYAYGEN-UHFFFAOYSA-N
XLogP2.25
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [1-(4-fluorophenyl)-5-methyltriazol-4-yl]-[4-(6-propan-2-yloxypyrimidin-4-yl)piperazin-1-yl]methanone?
The IUPAC name of [1-(4-fluorophenyl)-5-methyltriazol-4-yl]-[4-(6-propan-2-yloxypyrimidin-4-yl)piperazin-1-yl]methanone (CID 66747742) is [1-(4-fluorophenyl)-5-methyltriazol-4-yl]-[4-(6-propan-2-yloxypyrimidin-4-yl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-(4-fluorophenyl)-5-methyltriazol-4-yl]-[4-(6-propan-2-yloxypyrimidin-4-yl)piperazin-1-yl]methanone?
The canonical SMILES for [1-(4-fluorophenyl)-5-methyltriazol-4-yl]-[4-(6-propan-2-yloxypyrimidin-4-yl)piperazin-1-yl]methanone is Cc1c(C(=O)N2CCN(c3cc(OC(C)C)ncn3)CC2)nnn1-c1ccc(F)cc1.
What is the InChIKey of [1-(4-fluorophenyl)-5-methyltriazol-4-yl]-[4-(6-propan-2-yloxypyrimidin-4-yl)piperazin-1-yl]methanone?
The InChIKey is LNWBFATWYAYGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN7O2/c1-14(2)31-19-12-18(23-13-24-19)27-8-10-28(11-9-27)21(30)20-15(3)29(26-25-20)17-6-4-16(22)5-7-17/h4-7,12-14H,8-11H2,1-3H3.
What are the key properties of [1-(4-fluorophenyl)-5-methyltriazol-4-yl]-[4-(6-propan-2-yloxypyrimidin-4-yl)piperazin-1-yl]methanone?
[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-[4-(6-propan-2-yloxypyrimidin-4-yl)piperazin-1-yl]methanone has a molecular weight of 425.47 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluorophenyl)-5-methyltriazol-4-yl]-[4-(6-propan-2-yloxypyrimidin-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 66747742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).