N-[1-[4-[2-[2-(2-methylbutylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide

C22H28N4O — CID 66635520

IUPACN-[1-[4-[2-[2-(2-methylbutylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide
SMILESCCC(C)CNc1ncc(C#Cc2ccc(CC(C)NC(C)=O)cc2)cn1
InChIInChI=1S/C22H28N4O/c1-5-16(2)13-23-22-24-14-21(15-25-22)11-8-19-6-9-20(10-7-19)12-17(3)26-18(4)27/h6-7,9-10,14-17H,5,12-13H2,1-4H3,(H,26,27)(H,23,24,25)
InChIKeyNSGJIXWMOQEMMO-UHFFFAOYSA-N
MW364.49 g/mol
LogP3.40
Rot. Bonds7

About N-[1-[4-[2-[2-(2-methylbutylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide

N-[1-[4-[2-[2-(2-methylbutylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide (PubChem CID 66635520) has the molecular formula C22H28N4O and a molecular weight of 364.49 g/mol. Its IUPAC name is N-[1-[4-[2-[2-(2-methylbutylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-[4-[2-[2-(2-methylbutylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide
PubChem CID66635520
Molecular FormulaC22H28N4O
Molecular Weight364.49 g/mol
Exact Mass364.23
IUPAC NameN-[1-[4-[2-[2-(2-methylbutylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide
SMILESCCC(C)CNc1ncc(C#Cc2ccc(CC(C)NC(C)=O)cc2)cn1
InChIInChI=1S/C22H28N4O/c1-5-16(2)13-23-22-24-14-21(15-25-22)11-8-19-6-9-20(10-7-19)12-17(3)26-18(4)27/h6-7,9-10,14-17H,5,12-13H2,1-4H3,(H,26,27)(H,23,24,25)
InChIKeyNSGJIXWMOQEMMO-UHFFFAOYSA-N
XLogP3.40
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-[4-[2-[2-(2-methoxyethylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide
CID 66635291
N-[1-[4-[2-[2-(3,3,3-trifluoropropylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide
CID 66635165
N-[1-[4-[2-[2-(2-methoxyethoxy)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide
CID 90429585
N-[1-[4-[2-(6-methoxy-3-pyridinyl)ethynyl]phenyl]propan-2-yl]acetamide
CID 66634983
N-[1-[4-[2-[2-(ethylamino)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide
CID 66635496
N-[1-[4-[2-[4-(methylaminomethyl)phenyl]ethynyl]phenyl]propan-2-yl]acetamide
CID 123967910
methane;N-[(2S)-1-[4-[2-(6-phenoxy-3-pyridinyl)ethynyl]phenyl]propan-2-yl]acetamide
CID 159102988
N-[1-[4-(2-naphthalen-2-ylethynyl)phenyl]propan-2-yl]acetamide
CID 66634823
4-methyl-5-[4-[2-[2-(3,3,3-trifluoropropylamino)pyrimidin-5-yl]ethynyl]phenyl]pentan-2-one
CID 146944638
N-[1-[4-[2-[4-(3,3,3-trifluoropropoxy)phenyl]ethynyl]phenyl]propan-2-yl]acetamide
CID 90429515
N-[1-[4-[2-(2-phenylmethoxy-4-pyridinyl)ethynyl]phenyl]propan-2-yl]acetamide
CID 66635020
methyl N-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]propan-2-yl]carbamate
CID 66634887

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[2-[2-(2-methylbutylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide?
The IUPAC name of N-[1-[4-[2-[2-(2-methylbutylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide (CID 66635520) is N-[1-[4-[2-[2-(2-methylbutylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide.
What is the SMILES notation for N-[1-[4-[2-[2-(2-methylbutylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide?
The canonical SMILES for N-[1-[4-[2-[2-(2-methylbutylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide is CCC(C)CNc1ncc(C#Cc2ccc(CC(C)NC(C)=O)cc2)cn1.
What is the InChIKey of N-[1-[4-[2-[2-(2-methylbutylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide?
The InChIKey is NSGJIXWMOQEMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O/c1-5-16(2)13-23-22-24-14-21(15-25-22)11-8-19-6-9-20(10-7-19)12-17(3)26-18(4)27/h6-7,9-10,14-17H,5,12-13H2,1-4H3,(H,26,27)(H,23,24,25).
What are the key properties of N-[1-[4-[2-[2-(2-methylbutylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide?
N-[1-[4-[2-[2-(2-methylbutylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide has a molecular weight of 364.49 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[2-[2-(2-methylbutylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide is sourced from PubChem (CID 66635520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).