2-[5-[(2-fluorophenyl)methyl]-4-[4-(2-methoxyacetyl)piperazin-1-yl]-6-(methoxymethyl)pyrimidin-2-yl]acetonitrile

C22H26FN5O3 — CID 91634513

IUPAC2-[5-[(2-fluorophenyl)methyl]-4-[4-(2-methoxyacetyl)piperazin-1-yl]-6-(methoxymethyl)pyrimidin-2-yl]acetonitrile
SMILESCOCC(=O)N1CCN(c2nc(CC#N)nc(COC)c2Cc2ccccc2F)CC1
InChIInChI=1S/C22H26FN5O3/c1-30-14-19-17(13-16-5-3-4-6-18(16)23)22(26-20(25-19)7-8-24)28-11-9-27(10-12-28)21(29)15-31-2/h3-6H,7,9-15H2,1-2H3
InChIKeyQJWCAQSBQKMMLQ-UHFFFAOYSA-N
MW427.48 g/mol
LogP1.71
Rot. Bonds8

About 2-[5-[(2-fluorophenyl)methyl]-4-[4-(2-methoxyacetyl)piperazin-1-yl]-6-(methoxymethyl)pyrimidin-2-yl]acetonitrile

2-[5-[(2-fluorophenyl)methyl]-4-[4-(2-methoxyacetyl)piperazin-1-yl]-6-(methoxymethyl)pyrimidin-2-yl]acetonitrile (PubChem CID 91634513) has the molecular formula C22H26FN5O3 and a molecular weight of 427.48 g/mol. Its IUPAC name is 2-[5-[(2-fluorophenyl)methyl]-4-[4-(2-methoxyacetyl)piperazin-1-yl]-6-(methoxymethyl)pyrimidin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-[(2-fluorophenyl)methyl]-4-[4-(2-methoxyacetyl)piperazin-1-yl]-6-(methoxymethyl)pyrimidin-2-yl]acetonitrile
PubChem CID91634513
Molecular FormulaC22H26FN5O3
Molecular Weight427.48 g/mol
Exact Mass427.20
IUPAC Name2-[5-[(2-fluorophenyl)methyl]-4-[4-(2-methoxyacetyl)piperazin-1-yl]-6-(methoxymethyl)pyrimidin-2-yl]acetonitrile
SMILESCOCC(=O)N1CCN(c2nc(CC#N)nc(COC)c2Cc2ccccc2F)CC1
InChIInChI=1S/C22H26FN5O3/c1-30-14-19-17(13-16-5-3-4-6-18(16)23)22(26-20(25-19)7-8-24)28-11-9-27(10-12-28)21(29)15-31-2/h3-6H,7,9-15H2,1-2H3
InChIKeyQJWCAQSBQKMMLQ-UHFFFAOYSA-N
XLogP1.71
TPSA91.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2-fluorophenyl)methyl]-4-[4-(2-methoxyacetyl)piperazin-1-yl]-6-(methoxymethyl)pyrimidin-2-yl]acetonitrile?
The IUPAC name of 2-[5-[(2-fluorophenyl)methyl]-4-[4-(2-methoxyacetyl)piperazin-1-yl]-6-(methoxymethyl)pyrimidin-2-yl]acetonitrile (CID 91634513) is 2-[5-[(2-fluorophenyl)methyl]-4-[4-(2-methoxyacetyl)piperazin-1-yl]-6-(methoxymethyl)pyrimidin-2-yl]acetonitrile.
What is the SMILES notation for 2-[5-[(2-fluorophenyl)methyl]-4-[4-(2-methoxyacetyl)piperazin-1-yl]-6-(methoxymethyl)pyrimidin-2-yl]acetonitrile?
The canonical SMILES for 2-[5-[(2-fluorophenyl)methyl]-4-[4-(2-methoxyacetyl)piperazin-1-yl]-6-(methoxymethyl)pyrimidin-2-yl]acetonitrile is COCC(=O)N1CCN(c2nc(CC#N)nc(COC)c2Cc2ccccc2F)CC1.
What is the InChIKey of 2-[5-[(2-fluorophenyl)methyl]-4-[4-(2-methoxyacetyl)piperazin-1-yl]-6-(methoxymethyl)pyrimidin-2-yl]acetonitrile?
The InChIKey is QJWCAQSBQKMMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O3/c1-30-14-19-17(13-16-5-3-4-6-18(16)23)22(26-20(25-19)7-8-24)28-11-9-27(10-12-28)21(29)15-31-2/h3-6H,7,9-15H2,1-2H3.
What are the key properties of 2-[5-[(2-fluorophenyl)methyl]-4-[4-(2-methoxyacetyl)piperazin-1-yl]-6-(methoxymethyl)pyrimidin-2-yl]acetonitrile?
2-[5-[(2-fluorophenyl)methyl]-4-[4-(2-methoxyacetyl)piperazin-1-yl]-6-(methoxymethyl)pyrimidin-2-yl]acetonitrile has a molecular weight of 427.48 g/mol, XLogP of 1.71, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2-fluorophenyl)methyl]-4-[4-(2-methoxyacetyl)piperazin-1-yl]-6-(methoxymethyl)pyrimidin-2-yl]acetonitrile is sourced from PubChem (CID 91634513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).