2-[2-[1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-propan-2-ylacetamide

C22H29FN4O — CID 110088408

IUPAC2-[2-[1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-propan-2-ylacetamide
SMILESCc1nc(C2CCN(Cc3ccccc3F)C2)nc(C)c1CC(=O)NC(C)C
InChIInChI=1S/C22H29FN4O/c1-14(2)24-21(28)11-19-15(3)25-22(26-16(19)4)18-9-10-27(13-18)12-17-7-5-6-8-20(17)23/h5-8,14,18H,9-13H2,1-4H3,(H,24,28)
InChIKeyOFZWCBQGUNTDMQ-UHFFFAOYSA-N
MW384.50 g/mol
LogP3.29
Rot. Bonds6

About 2-[2-[1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-propan-2-ylacetamide

2-[2-[1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-propan-2-ylacetamide (PubChem CID 110088408) has the molecular formula C22H29FN4O and a molecular weight of 384.50 g/mol. Its IUPAC name is 2-[2-[1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[2-[1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-propan-2-ylacetamide
PubChem CID110088408
Molecular FormulaC22H29FN4O
Molecular Weight384.50 g/mol
Exact Mass384.23
IUPAC Name2-[2-[1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-propan-2-ylacetamide
SMILESCc1nc(C2CCN(Cc3ccccc3F)C2)nc(C)c1CC(=O)NC(C)C
InChIInChI=1S/C22H29FN4O/c1-14(2)24-21(28)11-19-15(3)25-22(26-16(19)4)18-9-10-27(13-18)12-17-7-5-6-8-20(17)23/h5-8,14,18H,9-13H2,1-4H3,(H,24,28)
InChIKeyOFZWCBQGUNTDMQ-UHFFFAOYSA-N
XLogP3.29
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclohexyl-2-[2-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]acetamide
CID 125021463
2-[2-[(3R)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-propan-2-ylacetamide
CID 124978436
2-[2-[(3S)-1-(3-fluorobenzoyl)piperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-propan-2-ylacetamide
CID 124961099
2-[4,6-dimethyl-2-[(3S)-1-(3-methylbutanoyl)piperidin-3-yl]pyrimidin-5-yl]-N-(2-fluorophenyl)acetamide
CID 124993117
2-[4,6-dimethyl-2-[(3S)-1-(pyridin-2-ylmethyl)piperidin-3-yl]pyrimidin-5-yl]-N-(2-fluorophenyl)acetamide
CID 124957751
2-[(3S)-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]-4-methylpyrimidine
CID 124953007
2-[2-[(3S)-1-(cyclobutanecarbonyl)piperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-(2-fluorophenyl)acetamide
CID 125022057
1-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]-3-propan-2-ylurea
CID 56743428
1-[4-[2-cyclopropyl-5-[(2-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 90488154
N-cyclohexyl-2-[2-[1-[(3-fluorophenyl)methyl]piperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]acetamide
CID 110083373
N-(2-fluorophenyl)-2-[2-[1-(2-methoxyacetyl)piperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]acetamide
CID 110083343
2-[2-[(3R)-1-(3,3-dimethylbutanoyl)piperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-(2-fluorophenyl)acetamide
CID 125009020

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[2-[1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-propan-2-ylacetamide (CID 110088408) is 2-[2-[1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[2-[1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[2-[1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-propan-2-ylacetamide is Cc1nc(C2CCN(Cc3ccccc3F)C2)nc(C)c1CC(=O)NC(C)C.
What is the InChIKey of 2-[2-[1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-propan-2-ylacetamide?
The InChIKey is OFZWCBQGUNTDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O/c1-14(2)24-21(28)11-19-15(3)25-22(26-16(19)4)18-9-10-27(13-18)12-17-7-5-6-8-20(17)23/h5-8,14,18H,9-13H2,1-4H3,(H,24,28).
What are the key properties of 2-[2-[1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-propan-2-ylacetamide?
2-[2-[1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-propan-2-ylacetamide has a molecular weight of 384.50 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 110088408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).