6-[4-tert-butyl-2-(hydroxymethyl)piperazin-1-yl]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide

C26H30FN5O3 — CID 71283733

IUPAC6-[4-tert-butyl-2-(hydroxymethyl)piperazin-1-yl]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide
SMILESCC(C)(C)N1CCN(c2cc(C(N)=O)nc(-c3ccc(Oc4ccc(F)cc4)cc3)n2)C(CO)C1
InChIInChI=1S/C26H30FN5O3/c1-26(2,3)31-12-13-32(19(15-31)16-33)23-14-22(24(28)34)29-25(30-23)17-4-8-20(9-5-17)35-21-10-6-18(27)7-11-21/h4-11,14,19,33H,12-13,15-16H2,1-3H3,(H2,28,34)
InChIKeyKUWPKEGJZCGTDS-UHFFFAOYSA-N
MW479.56 g/mol
LogP3.46
Rot. Bonds6

About 6-[4-tert-butyl-2-(hydroxymethyl)piperazin-1-yl]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide

6-[4-tert-butyl-2-(hydroxymethyl)piperazin-1-yl]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide (PubChem CID 71283733) has the molecular formula C26H30FN5O3 and a molecular weight of 479.56 g/mol. Its IUPAC name is 6-[4-tert-butyl-2-(hydroxymethyl)piperazin-1-yl]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[4-tert-butyl-2-(hydroxymethyl)piperazin-1-yl]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide
PubChem CID71283733
Molecular FormulaC26H30FN5O3
Molecular Weight479.56 g/mol
Exact Mass479.23
IUPAC Name6-[4-tert-butyl-2-(hydroxymethyl)piperazin-1-yl]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide
SMILESCC(C)(C)N1CCN(c2cc(C(N)=O)nc(-c3ccc(Oc4ccc(F)cc4)cc3)n2)C(CO)C1
InChIInChI=1S/C26H30FN5O3/c1-26(2,3)31-12-13-32(19(15-31)16-33)23-14-22(24(28)34)29-25(30-23)17-4-8-20(9-5-17)35-21-10-6-18(27)7-11-21/h4-11,14,19,33H,12-13,15-16H2,1-3H3,(H2,28,34)
InChIKeyKUWPKEGJZCGTDS-UHFFFAOYSA-N
XLogP3.46
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-[4-tert-butyl-2-(hydroxymethyl)piperazin-1-yl]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[4-tert-butyl-2-(hydroxymethyl)piperazin-1-yl]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-[4-tert-butyl-2-(hydroxymethyl)piperazin-1-yl]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide (CID 71283733) is 6-[4-tert-butyl-2-(hydroxymethyl)piperazin-1-yl]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[4-tert-butyl-2-(hydroxymethyl)piperazin-1-yl]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[4-tert-butyl-2-(hydroxymethyl)piperazin-1-yl]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide is CC(C)(C)N1CCN(c2cc(C(N)=O)nc(-c3ccc(Oc4ccc(F)cc4)cc3)n2)C(CO)C1.
What is the InChIKey of 6-[4-tert-butyl-2-(hydroxymethyl)piperazin-1-yl]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide?
The InChIKey is KUWPKEGJZCGTDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5O3/c1-26(2,3)31-12-13-32(19(15-31)16-33)23-14-22(24(28)34)29-25(30-23)17-4-8-20(9-5-17)35-21-10-6-18(27)7-11-21/h4-11,14,19,33H,12-13,15-16H2,1-3H3,(H2,28,34).
What are the key properties of 6-[4-tert-butyl-2-(hydroxymethyl)piperazin-1-yl]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide?
6-[4-tert-butyl-2-(hydroxymethyl)piperazin-1-yl]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide has a molecular weight of 479.56 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-tert-butyl-2-(hydroxymethyl)piperazin-1-yl]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 71283733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).