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

C21H26N4O — CID 66614337

IUPACN-[1-[4-[2-[2-(butan-2-ylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide
SMILESCCC(C)Nc1ncc(C#Cc2ccc(CC(C)NC(C)=O)cc2)cn1
InChIInChI=1S/C21H26N4O/c1-5-15(2)25-21-22-13-20(14-23-21)11-8-18-6-9-19(10-7-18)12-16(3)24-17(4)26/h6-7,9-10,13-16H,5,12H2,1-4H3,(H,24,26)(H,22,23,25)
InChIKeyHDGFVXFUSINQIO-UHFFFAOYSA-N
MW350.47 g/mol
LogP3.15
Rot. Bonds6

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

N-[1-[4-[2-[2-(butan-2-ylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide (PubChem CID 66614337) has the molecular formula C21H26N4O and a molecular weight of 350.47 g/mol. Its IUPAC name is N-[1-[4-[2-[2-(butan-2-ylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-[4-[2-[2-(butan-2-ylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide
PubChem CID66614337
Molecular FormulaC21H26N4O
Molecular Weight350.47 g/mol
Exact Mass350.21
IUPAC NameN-[1-[4-[2-[2-(butan-2-ylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide
SMILESCCC(C)Nc1ncc(C#Cc2ccc(CC(C)NC(C)=O)cc2)cn1
InChIInChI=1S/C21H26N4O/c1-5-15(2)25-21-22-13-20(14-23-21)11-8-18-6-9-19(10-7-18)12-16(3)24-17(4)26/h6-7,9-10,13-16H,5,12H2,1-4H3,(H,24,26)(H,22,23,25)
InChIKeyHDGFVXFUSINQIO-UHFFFAOYSA-N
XLogP3.15
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[2-[2-(butan-2-ylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide?
The IUPAC name of N-[1-[4-[2-[2-(butan-2-ylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide (CID 66614337) is N-[1-[4-[2-[2-(butan-2-ylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide.
What is the SMILES notation for N-[1-[4-[2-[2-(butan-2-ylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide?
The canonical SMILES for N-[1-[4-[2-[2-(butan-2-ylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide is CCC(C)Nc1ncc(C#Cc2ccc(CC(C)NC(C)=O)cc2)cn1.
What is the InChIKey of N-[1-[4-[2-[2-(butan-2-ylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide?
The InChIKey is HDGFVXFUSINQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O/c1-5-15(2)25-21-22-13-20(14-23-21)11-8-18-6-9-19(10-7-18)12-16(3)24-17(4)26/h6-7,9-10,13-16H,5,12H2,1-4H3,(H,24,26)(H,22,23,25).
What are the key properties of N-[1-[4-[2-[2-(butan-2-ylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide?
N-[1-[4-[2-[2-(butan-2-ylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide has a molecular weight of 350.47 g/mol, XLogP of 3.15, 6 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-(butan-2-ylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide is sourced from PubChem (CID 66614337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).