2-[4,6-dimethyl-2-[(3R)-1-(3-methylbutanoyl)piperidin-3-yl]pyrimidin-5-yl]-N-[(4-fluorophenyl)methyl]acetamide

C25H33FN4O2 — CID 125011438

IUPAC2-[4,6-dimethyl-2-[(3R)-1-(3-methylbutanoyl)piperidin-3-yl]pyrimidin-5-yl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCc1nc([C@@H]2CCCN(C(=O)CC(C)C)C2)nc(C)c1CC(=O)NCc1ccc(F)cc1
InChIInChI=1S/C25H33FN4O2/c1-16(2)12-24(32)30-11-5-6-20(15-30)25-28-17(3)22(18(4)29-25)13-23(31)27-14-19-7-9-21(26)10-8-19/h7-10,16,20H,5-6,11-15H2,1-4H3,(H,27,31)/t20-/m1/s1
InChIKeyVQAQIZUVOXMVDY-HXUWFJFHSA-N
MW440.56 g/mol
LogP3.84
Rot. Bonds7

About 2-[4,6-dimethyl-2-[(3R)-1-(3-methylbutanoyl)piperidin-3-yl]pyrimidin-5-yl]-N-[(4-fluorophenyl)methyl]acetamide

2-[4,6-dimethyl-2-[(3R)-1-(3-methylbutanoyl)piperidin-3-yl]pyrimidin-5-yl]-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 125011438) has the molecular formula C25H33FN4O2 and a molecular weight of 440.56 g/mol. Its IUPAC name is 2-[4,6-dimethyl-2-[(3R)-1-(3-methylbutanoyl)piperidin-3-yl]pyrimidin-5-yl]-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[4,6-dimethyl-2-[(3R)-1-(3-methylbutanoyl)piperidin-3-yl]pyrimidin-5-yl]-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID125011438
Molecular FormulaC25H33FN4O2
Molecular Weight440.56 g/mol
Exact Mass440.26
IUPAC Name2-[4,6-dimethyl-2-[(3R)-1-(3-methylbutanoyl)piperidin-3-yl]pyrimidin-5-yl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCc1nc([C@@H]2CCCN(C(=O)CC(C)C)C2)nc(C)c1CC(=O)NCc1ccc(F)cc1
InChIInChI=1S/C25H33FN4O2/c1-16(2)12-24(32)30-11-5-6-20(15-30)25-28-17(3)22(18(4)29-25)13-23(31)27-14-19-7-9-21(26)10-8-19/h7-10,16,20H,5-6,11-15H2,1-4H3,(H,27,31)/t20-/m1/s1
InChIKeyVQAQIZUVOXMVDY-HXUWFJFHSA-N
XLogP3.84
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.56
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 125021014
2-[4,6-dimethyl-2-[(3R)-1-[(1S,2S)-2-methylcyclopropanecarbonyl]piperidin-3-yl]pyrimidin-5-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 126417090
2-[4,6-dimethyl-2-[(3S)-1-(3-methylbutanoyl)piperidin-3-yl]pyrimidin-5-yl]-N-(2-fluorophenyl)acetamide
CID 124993117
N-[(4-fluorophenyl)methyl]-4-methyl-2-[1-(2-methylpropanoyl)piperidin-3-yl]pyrimidine-5-carboxamide
CID 110084695
N-[(4-fluorophenyl)methyl]-4-methyl-2-[(3R)-1-(2-phenylacetyl)piperidin-3-yl]pyrimidine-5-carboxamide
CID 92636020
2-[(3S)-1-(2-cyclopentylacetyl)piperidin-3-yl]-N-[(4-fluorophenyl)methyl]-4-methylpyrimidine-5-carboxamide
CID 92639870
2-[2-[(3S)-1-(3-fluorobenzoyl)piperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-propan-2-ylacetamide
CID 124961099
N-ethyl-2-[2-[(3R)-1-(3-fluorobenzoyl)piperidin-3-yl]-4,6-dimethylpyrimidin-5-yl]acetamide
CID 125026551
2-[4,6-dimethyl-2-[1-(3-phenylpropanoyl)piperidin-3-yl]pyrimidin-5-yl]-N-methylacetamide
CID 110083293
2-[4,6-dimethyl-2-[(3S)-1-propanoylpyrrolidin-3-yl]pyrimidin-5-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 125007909
N-cyclopropyl-2-[4,6-dimethyl-2-[1-(3-phenylpropanoyl)piperidin-3-yl]pyrimidin-5-yl]acetamide
CID 110083297
1-[3-[4,6-dimethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)pyrimidin-2-yl]piperidin-1-yl]-2-methylpropan-1-one
CID 110083265

Frequently Asked Questions

What is the IUPAC name of 2-[4,6-dimethyl-2-[(3R)-1-(3-methylbutanoyl)piperidin-3-yl]pyrimidin-5-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[4,6-dimethyl-2-[(3R)-1-(3-methylbutanoyl)piperidin-3-yl]pyrimidin-5-yl]-N-[(4-fluorophenyl)methyl]acetamide (CID 125011438) is 2-[4,6-dimethyl-2-[(3R)-1-(3-methylbutanoyl)piperidin-3-yl]pyrimidin-5-yl]-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[4,6-dimethyl-2-[(3R)-1-(3-methylbutanoyl)piperidin-3-yl]pyrimidin-5-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[4,6-dimethyl-2-[(3R)-1-(3-methylbutanoyl)piperidin-3-yl]pyrimidin-5-yl]-N-[(4-fluorophenyl)methyl]acetamide is Cc1nc([C@@H]2CCCN(C(=O)CC(C)C)C2)nc(C)c1CC(=O)NCc1ccc(F)cc1.
What is the InChIKey of 2-[4,6-dimethyl-2-[(3R)-1-(3-methylbutanoyl)piperidin-3-yl]pyrimidin-5-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is VQAQIZUVOXMVDY-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H33FN4O2/c1-16(2)12-24(32)30-11-5-6-20(15-30)25-28-17(3)22(18(4)29-25)13-23(31)27-14-19-7-9-21(26)10-8-19/h7-10,16,20H,5-6,11-15H2,1-4H3,(H,27,31)/t20-/m1/s1.
What are the key properties of 2-[4,6-dimethyl-2-[(3R)-1-(3-methylbutanoyl)piperidin-3-yl]pyrimidin-5-yl]-N-[(4-fluorophenyl)methyl]acetamide?
2-[4,6-dimethyl-2-[(3R)-1-(3-methylbutanoyl)piperidin-3-yl]pyrimidin-5-yl]-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 440.56 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,6-dimethyl-2-[(3R)-1-(3-methylbutanoyl)piperidin-3-yl]pyrimidin-5-yl]-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 125011438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).