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

C22H22FN5O3 — CID 71283223

IUPAC2-[4-(4-fluorophenoxy)phenyl]-6-[2-(hydroxymethyl)piperazin-1-yl]pyrimidine-4-carboxamide
SMILESNC(=O)c1cc(N2CCNCC2CO)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C22H22FN5O3/c23-15-3-7-18(8-4-15)31-17-5-1-14(2-6-17)22-26-19(21(24)30)11-20(27-22)28-10-9-25-12-16(28)13-29/h1-8,11,16,25,29H,9-10,12-13H2,(H2,24,30)
InChIKeyVTFSQDCQGNSRRY-UHFFFAOYSA-N
MW423.45 g/mol
LogP1.94
Rot. Bonds6

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

2-[4-(4-fluorophenoxy)phenyl]-6-[2-(hydroxymethyl)piperazin-1-yl]pyrimidine-4-carboxamide (PubChem CID 71283223) has the molecular formula C22H22FN5O3 and a molecular weight of 423.45 g/mol. Its IUPAC name is 2-[4-(4-fluorophenoxy)phenyl]-6-[2-(hydroxymethyl)piperazin-1-yl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[4-(4-fluorophenoxy)phenyl]-6-[2-(hydroxymethyl)piperazin-1-yl]pyrimidine-4-carboxamide
PubChem CID71283223
Molecular FormulaC22H22FN5O3
Molecular Weight423.45 g/mol
Exact Mass423.17
IUPAC Name2-[4-(4-fluorophenoxy)phenyl]-6-[2-(hydroxymethyl)piperazin-1-yl]pyrimidine-4-carboxamide
SMILESNC(=O)c1cc(N2CCNCC2CO)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C22H22FN5O3/c23-15-3-7-18(8-4-15)31-17-5-1-14(2-6-17)22-26-19(21(24)30)11-20(27-22)28-10-9-25-12-16(28)13-29/h1-8,11,16,25,29H,9-10,12-13H2,(H2,24,30)
InChIKeyVTFSQDCQGNSRRY-UHFFFAOYSA-N
XLogP1.94
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenoxy)phenyl]-6-[2-(hydroxymethyl)piperazin-1-yl]pyrimidine-4-carboxamide?
The IUPAC name of 2-[4-(4-fluorophenoxy)phenyl]-6-[2-(hydroxymethyl)piperazin-1-yl]pyrimidine-4-carboxamide (CID 71283223) is 2-[4-(4-fluorophenoxy)phenyl]-6-[2-(hydroxymethyl)piperazin-1-yl]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-[4-(4-fluorophenoxy)phenyl]-6-[2-(hydroxymethyl)piperazin-1-yl]pyrimidine-4-carboxamide?
The canonical SMILES for 2-[4-(4-fluorophenoxy)phenyl]-6-[2-(hydroxymethyl)piperazin-1-yl]pyrimidine-4-carboxamide is NC(=O)c1cc(N2CCNCC2CO)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1.
What is the InChIKey of 2-[4-(4-fluorophenoxy)phenyl]-6-[2-(hydroxymethyl)piperazin-1-yl]pyrimidine-4-carboxamide?
The InChIKey is VTFSQDCQGNSRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O3/c23-15-3-7-18(8-4-15)31-17-5-1-14(2-6-17)22-26-19(21(24)30)11-20(27-22)28-10-9-25-12-16(28)13-29/h1-8,11,16,25,29H,9-10,12-13H2,(H2,24,30).
What are the key properties of 2-[4-(4-fluorophenoxy)phenyl]-6-[2-(hydroxymethyl)piperazin-1-yl]pyrimidine-4-carboxamide?
2-[4-(4-fluorophenoxy)phenyl]-6-[2-(hydroxymethyl)piperazin-1-yl]pyrimidine-4-carboxamide has a molecular weight of 423.45 g/mol, XLogP of 1.94, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenoxy)phenyl]-6-[2-(hydroxymethyl)piperazin-1-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 71283223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).