4-[2-cyclopropyl-5-[(2-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-N-ethylpiperazine-1-carboxamide

C22H28FN5O — CID 83286373

IUPAC4-[2-cyclopropyl-5-[(2-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-N-ethylpiperazine-1-carboxamide
SMILESCCNC(=O)N1CCN(c2nc(C3CC3)nc(C)c2Cc2ccccc2F)CC1
InChIInChI=1S/C22H28FN5O/c1-3-24-22(29)28-12-10-27(11-13-28)21-18(14-17-6-4-5-7-19(17)23)15(2)25-20(26-21)16-8-9-16/h4-7,16H,3,8-14H2,1-2H3,(H,24,29)
InChIKeyQWXSWIDGSCDSGG-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.24
Rot. Bonds5

About 4-[2-cyclopropyl-5-[(2-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-N-ethylpiperazine-1-carboxamide

4-[2-cyclopropyl-5-[(2-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-N-ethylpiperazine-1-carboxamide (PubChem CID 83286373) has the molecular formula C22H28FN5O and a molecular weight of 397.50 g/mol. Its IUPAC name is 4-[2-cyclopropyl-5-[(2-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-N-ethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-cyclopropyl-5-[(2-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-N-ethylpiperazine-1-carboxamide
PubChem CID83286373
Molecular FormulaC22H28FN5O
Molecular Weight397.50 g/mol
Exact Mass397.23
IUPAC Name4-[2-cyclopropyl-5-[(2-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-N-ethylpiperazine-1-carboxamide
SMILESCCNC(=O)N1CCN(c2nc(C3CC3)nc(C)c2Cc2ccccc2F)CC1
InChIInChI=1S/C22H28FN5O/c1-3-24-22(29)28-12-10-27(11-13-28)21-18(14-17-6-4-5-7-19(17)23)15(2)25-20(26-21)16-8-9-16/h4-7,16H,3,8-14H2,1-2H3,(H,24,29)
InChIKeyQWXSWIDGSCDSGG-UHFFFAOYSA-N
XLogP3.24
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-cyclopropyl-5-[(2-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-N-ethylpiperazine-1-carboxamide?
The IUPAC name of 4-[2-cyclopropyl-5-[(2-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-N-ethylpiperazine-1-carboxamide (CID 83286373) is 4-[2-cyclopropyl-5-[(2-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-N-ethylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[2-cyclopropyl-5-[(2-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-N-ethylpiperazine-1-carboxamide?
The canonical SMILES for 4-[2-cyclopropyl-5-[(2-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-N-ethylpiperazine-1-carboxamide is CCNC(=O)N1CCN(c2nc(C3CC3)nc(C)c2Cc2ccccc2F)CC1.
What is the InChIKey of 4-[2-cyclopropyl-5-[(2-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-N-ethylpiperazine-1-carboxamide?
The InChIKey is QWXSWIDGSCDSGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN5O/c1-3-24-22(29)28-12-10-27(11-13-28)21-18(14-17-6-4-5-7-19(17)23)15(2)25-20(26-21)16-8-9-16/h4-7,16H,3,8-14H2,1-2H3,(H,24,29).
What are the key properties of 4-[2-cyclopropyl-5-[(2-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-N-ethylpiperazine-1-carboxamide?
4-[2-cyclopropyl-5-[(2-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-N-ethylpiperazine-1-carboxamide has a molecular weight of 397.50 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-cyclopropyl-5-[(2-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-N-ethylpiperazine-1-carboxamide is sourced from PubChem (CID 83286373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).