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

C22H26N4O — CID 56925023

IUPACN-[1-[4-[2-[2-(cyclobutylmethylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide
SMILESCC(=O)NC(C)Cc1ccc(C#Cc2cnc(NCC3CCC3)nc2)cc1
InChIInChI=1S/C22H26N4O/c1-16(26-17(2)27)12-19-9-6-18(7-10-19)8-11-21-14-24-22(25-15-21)23-13-20-4-3-5-20/h6-7,9-10,14-16,20H,3-5,12-13H2,1-2H3,(H,26,27)(H,23,24,25)
InChIKeyVCSDRBVMIGHQHW-UHFFFAOYSA-N
MW362.48 g/mol
LogP3.16
Rot. Bonds6

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

N-[1-[4-[2-[2-(cyclobutylmethylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide (PubChem CID 56925023) has the molecular formula C22H26N4O and a molecular weight of 362.48 g/mol. Its IUPAC name is N-[1-[4-[2-[2-(cyclobutylmethylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-[4-[2-[2-(cyclobutylmethylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide
PubChem CID56925023
Molecular FormulaC22H26N4O
Molecular Weight362.48 g/mol
Exact Mass362.21
IUPAC NameN-[1-[4-[2-[2-(cyclobutylmethylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide
SMILESCC(=O)NC(C)Cc1ccc(C#Cc2cnc(NCC3CCC3)nc2)cc1
InChIInChI=1S/C22H26N4O/c1-16(26-17(2)27)12-19-9-6-18(7-10-19)8-11-21-14-24-22(25-15-21)23-13-20-4-3-5-20/h6-7,9-10,14-16,20H,3-5,12-13H2,1-2H3,(H,26,27)(H,23,24,25)
InChIKeyVCSDRBVMIGHQHW-UHFFFAOYSA-N
XLogP3.16
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 53.16
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-(cyclobutylmethylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide?
The IUPAC name of N-[1-[4-[2-[2-(cyclobutylmethylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide (CID 56925023) is N-[1-[4-[2-[2-(cyclobutylmethylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide.
What is the SMILES notation for N-[1-[4-[2-[2-(cyclobutylmethylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide?
The canonical SMILES for N-[1-[4-[2-[2-(cyclobutylmethylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide is CC(=O)NC(C)Cc1ccc(C#Cc2cnc(NCC3CCC3)nc2)cc1.
What is the InChIKey of N-[1-[4-[2-[2-(cyclobutylmethylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide?
The InChIKey is VCSDRBVMIGHQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O/c1-16(26-17(2)27)12-19-9-6-18(7-10-19)8-11-21-14-24-22(25-15-21)23-13-20-4-3-5-20/h6-7,9-10,14-16,20H,3-5,12-13H2,1-2H3,(H,26,27)(H,23,24,25).
What are the key properties of N-[1-[4-[2-[2-(cyclobutylmethylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide?
N-[1-[4-[2-[2-(cyclobutylmethylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide has a molecular weight of 362.48 g/mol, XLogP of 3.16, 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-(cyclobutylmethylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide is sourced from PubChem (CID 56925023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).