1,1-dimethyl-3-[1-[4-[2-(2-propoxypyrimidin-5-yl)ethynyl]phenyl]propan-2-yl]urea

C21H26N4O2 — CID 66635264

IUPAC1,1-dimethyl-3-[1-[4-[2-(2-propoxypyrimidin-5-yl)ethynyl]phenyl]propan-2-yl]urea
SMILESCCCOc1ncc(C#Cc2ccc(CC(C)NC(=O)N(C)C)cc2)cn1
InChIInChI=1S/C21H26N4O2/c1-5-12-27-20-22-14-19(15-23-20)11-8-17-6-9-18(10-7-17)13-16(2)24-21(26)25(3)4/h6-7,9-10,14-16H,5,12-13H2,1-4H3,(H,24,26)
InChIKeyPDBOKHROLDTHOE-UHFFFAOYSA-N
MW366.47 g/mol
LogP2.87
Rot. Bonds6

About 1,1-dimethyl-3-[1-[4-[2-(2-propoxypyrimidin-5-yl)ethynyl]phenyl]propan-2-yl]urea

1,1-dimethyl-3-[1-[4-[2-(2-propoxypyrimidin-5-yl)ethynyl]phenyl]propan-2-yl]urea (PubChem CID 66635264) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is 1,1-dimethyl-3-[1-[4-[2-(2-propoxypyrimidin-5-yl)ethynyl]phenyl]propan-2-yl]urea.

Molecular Properties

Compound Name1,1-dimethyl-3-[1-[4-[2-(2-propoxypyrimidin-5-yl)ethynyl]phenyl]propan-2-yl]urea
PubChem CID66635264
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC Name1,1-dimethyl-3-[1-[4-[2-(2-propoxypyrimidin-5-yl)ethynyl]phenyl]propan-2-yl]urea
SMILESCCCOc1ncc(C#Cc2ccc(CC(C)NC(=O)N(C)C)cc2)cn1
InChIInChI=1S/C21H26N4O2/c1-5-12-27-20-22-14-19(15-23-20)11-8-17-6-9-18(10-7-17)13-16(2)24-21(26)25(3)4/h6-7,9-10,14-16H,5,12-13H2,1-4H3,(H,24,26)
InChIKeyPDBOKHROLDTHOE-UHFFFAOYSA-N
XLogP2.87
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.87
H-Bond Donors ≤ 51
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 1,1-dimethyl-3-[1-[4-[2-(2-propoxypyrimidin-5-yl)ethynyl]phenyl]propan-2-yl]urea?
The IUPAC name of 1,1-dimethyl-3-[1-[4-[2-(2-propoxypyrimidin-5-yl)ethynyl]phenyl]propan-2-yl]urea (CID 66635264) is 1,1-dimethyl-3-[1-[4-[2-(2-propoxypyrimidin-5-yl)ethynyl]phenyl]propan-2-yl]urea.
What is the SMILES notation for 1,1-dimethyl-3-[1-[4-[2-(2-propoxypyrimidin-5-yl)ethynyl]phenyl]propan-2-yl]urea?
The canonical SMILES for 1,1-dimethyl-3-[1-[4-[2-(2-propoxypyrimidin-5-yl)ethynyl]phenyl]propan-2-yl]urea is CCCOc1ncc(C#Cc2ccc(CC(C)NC(=O)N(C)C)cc2)cn1.
What is the InChIKey of 1,1-dimethyl-3-[1-[4-[2-(2-propoxypyrimidin-5-yl)ethynyl]phenyl]propan-2-yl]urea?
The InChIKey is PDBOKHROLDTHOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-5-12-27-20-22-14-19(15-23-20)11-8-17-6-9-18(10-7-17)13-16(2)24-21(26)25(3)4/h6-7,9-10,14-16H,5,12-13H2,1-4H3,(H,24,26).
What are the key properties of 1,1-dimethyl-3-[1-[4-[2-(2-propoxypyrimidin-5-yl)ethynyl]phenyl]propan-2-yl]urea?
1,1-dimethyl-3-[1-[4-[2-(2-propoxypyrimidin-5-yl)ethynyl]phenyl]propan-2-yl]urea has a molecular weight of 366.47 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[1-[4-[2-(2-propoxypyrimidin-5-yl)ethynyl]phenyl]propan-2-yl]urea is sourced from PubChem (CID 66635264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).