N-[1-[4-[2-[2-(pyridin-3-ylmethoxy)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide

C23H22N4O2 — CID 66635498

IUPACN-[1-[4-[2-[2-(pyridin-3-ylmethoxy)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide
SMILESCC(=O)NC(C)Cc1ccc(C#Cc2cnc(OCc3cccnc3)nc2)cc1
InChIInChI=1S/C23H22N4O2/c1-17(27-18(2)28)12-20-8-5-19(6-9-20)7-10-21-14-25-23(26-15-21)29-16-22-4-3-11-24-13-22/h3-6,8-9,11,13-15,17H,12,16H2,1-2H3,(H,27,28)
InChIKeyZYESKEPKWMRBHP-UHFFFAOYSA-N
MW386.46 g/mol
LogP2.92
Rot. Bonds6

About N-[1-[4-[2-[2-(pyridin-3-ylmethoxy)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide

N-[1-[4-[2-[2-(pyridin-3-ylmethoxy)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide (PubChem CID 66635498) has the molecular formula C23H22N4O2 and a molecular weight of 386.46 g/mol. Its IUPAC name is N-[1-[4-[2-[2-(pyridin-3-ylmethoxy)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-[4-[2-[2-(pyridin-3-ylmethoxy)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide
PubChem CID66635498
Molecular FormulaC23H22N4O2
Molecular Weight386.46 g/mol
Exact Mass386.17
IUPAC NameN-[1-[4-[2-[2-(pyridin-3-ylmethoxy)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide
SMILESCC(=O)NC(C)Cc1ccc(C#Cc2cnc(OCc3cccnc3)nc2)cc1
InChIInChI=1S/C23H22N4O2/c1-17(27-18(2)28)12-20-8-5-19(6-9-20)7-10-21-14-25-23(26-15-21)29-16-22-4-3-11-24-13-22/h3-6,8-9,11,13-15,17H,12,16H2,1-2H3,(H,27,28)
InChIKeyZYESKEPKWMRBHP-UHFFFAOYSA-N
XLogP2.92
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 52.92
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-(pyridin-3-ylmethoxy)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide?
The IUPAC name of N-[1-[4-[2-[2-(pyridin-3-ylmethoxy)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide (CID 66635498) is N-[1-[4-[2-[2-(pyridin-3-ylmethoxy)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide.
What is the SMILES notation for N-[1-[4-[2-[2-(pyridin-3-ylmethoxy)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide?
The canonical SMILES for N-[1-[4-[2-[2-(pyridin-3-ylmethoxy)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide is CC(=O)NC(C)Cc1ccc(C#Cc2cnc(OCc3cccnc3)nc2)cc1.
What is the InChIKey of N-[1-[4-[2-[2-(pyridin-3-ylmethoxy)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide?
The InChIKey is ZYESKEPKWMRBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2/c1-17(27-18(2)28)12-20-8-5-19(6-9-20)7-10-21-14-25-23(26-15-21)29-16-22-4-3-11-24-13-22/h3-6,8-9,11,13-15,17H,12,16H2,1-2H3,(H,27,28).
What are the key properties of N-[1-[4-[2-[2-(pyridin-3-ylmethoxy)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide?
N-[1-[4-[2-[2-(pyridin-3-ylmethoxy)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide has a molecular weight of 386.46 g/mol, XLogP of 2.92, 6 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-(pyridin-3-ylmethoxy)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide is sourced from PubChem (CID 66635498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).