N-[1-[4-[2-[2-[2-methoxypropyl(methyl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide

C22H28N4O2 — CID 66635502

IUPACN-[1-[4-[2-[2-[2-methoxypropyl(methyl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide
SMILESCOC(C)CN(C)c1nccc(C#Cc2ccc(CC(C)NC(C)=O)cc2)n1
InChIInChI=1S/C22H28N4O2/c1-16(24-18(3)27)14-20-8-6-19(7-9-20)10-11-21-12-13-23-22(25-21)26(4)15-17(2)28-5/h6-9,12-13,16-17H,14-15H2,1-5H3,(H,24,27)
InChIKeyLVONUKDDHGMFOG-UHFFFAOYSA-N
MW380.49 g/mol
LogP2.41
Rot. Bonds7

About N-[1-[4-[2-[2-[2-methoxypropyl(methyl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide

N-[1-[4-[2-[2-[2-methoxypropyl(methyl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide (PubChem CID 66635502) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is N-[1-[4-[2-[2-[2-methoxypropyl(methyl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-[4-[2-[2-[2-methoxypropyl(methyl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide
PubChem CID66635502
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC NameN-[1-[4-[2-[2-[2-methoxypropyl(methyl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide
SMILESCOC(C)CN(C)c1nccc(C#Cc2ccc(CC(C)NC(C)=O)cc2)n1
InChIInChI=1S/C22H28N4O2/c1-16(24-18(3)27)14-20-8-6-19(7-9-20)10-11-21-12-13-23-22(25-21)26(4)15-17(2)28-5/h6-9,12-13,16-17H,14-15H2,1-5H3,(H,24,27)
InChIKeyLVONUKDDHGMFOG-UHFFFAOYSA-N
XLogP2.41
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[2-methoxypropyl(methyl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide?
The IUPAC name of N-[1-[4-[2-[2-[2-methoxypropyl(methyl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide (CID 66635502) is N-[1-[4-[2-[2-[2-methoxypropyl(methyl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide.
What is the SMILES notation for N-[1-[4-[2-[2-[2-methoxypropyl(methyl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide?
The canonical SMILES for N-[1-[4-[2-[2-[2-methoxypropyl(methyl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide is COC(C)CN(C)c1nccc(C#Cc2ccc(CC(C)NC(C)=O)cc2)n1.
What is the InChIKey of N-[1-[4-[2-[2-[2-methoxypropyl(methyl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide?
The InChIKey is LVONUKDDHGMFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2/c1-16(24-18(3)27)14-20-8-6-19(7-9-20)10-11-21-12-13-23-22(25-21)26(4)15-17(2)28-5/h6-9,12-13,16-17H,14-15H2,1-5H3,(H,24,27).
What are the key properties of N-[1-[4-[2-[2-[2-methoxypropyl(methyl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide?
N-[1-[4-[2-[2-[2-methoxypropyl(methyl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide has a molecular weight of 380.49 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[2-[2-[2-methoxypropyl(methyl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide is sourced from PubChem (CID 66635502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).