methyl N-[1-[4-[2-[2-(2-fluoroethylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]carbamate

C19H21FN4O2 — CID 87085254

IUPACmethyl N-[1-[4-[2-[2-(2-fluoroethylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]carbamate
SMILESCOC(=O)NC(C)Cc1ccc(C#Cc2cnc(NCCF)nc2)cc1
InChIInChI=1S/C19H21FN4O2/c1-14(24-19(25)26-2)11-16-6-3-15(4-7-16)5-8-17-12-22-18(23-13-17)21-10-9-20/h3-4,6-7,12-14H,9-11H2,1-2H3,(H,24,25)(H,21,22,23)
InChIKeyHFGQWQCGSURKLI-UHFFFAOYSA-N
MW356.40 g/mol
LogP2.54
Rot. Bonds6

About methyl N-[1-[4-[2-[2-(2-fluoroethylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]carbamate

methyl N-[1-[4-[2-[2-(2-fluoroethylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]carbamate (PubChem CID 87085254) has the molecular formula C19H21FN4O2 and a molecular weight of 356.40 g/mol. Its IUPAC name is methyl N-[1-[4-[2-[2-(2-fluoroethylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[4-[2-[2-(2-fluoroethylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]carbamate
PubChem CID87085254
Molecular FormulaC19H21FN4O2
Molecular Weight356.40 g/mol
Exact Mass356.16
IUPAC Namemethyl N-[1-[4-[2-[2-(2-fluoroethylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]carbamate
SMILESCOC(=O)NC(C)Cc1ccc(C#Cc2cnc(NCCF)nc2)cc1
InChIInChI=1S/C19H21FN4O2/c1-14(24-19(25)26-2)11-16-6-3-15(4-7-16)5-8-17-12-22-18(23-13-17)21-10-9-20/h3-4,6-7,12-14H,9-11H2,1-2H3,(H,24,25)(H,21,22,23)
InChIKeyHFGQWQCGSURKLI-UHFFFAOYSA-N
XLogP2.54
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl N-[1-[4-[2-[2-(2-fluoroethylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[4-[2-[2-(2-fluoroethylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]carbamate?
The IUPAC name of methyl N-[1-[4-[2-[2-(2-fluoroethylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]carbamate (CID 87085254) is methyl N-[1-[4-[2-[2-(2-fluoroethylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]carbamate.
What is the SMILES notation for methyl N-[1-[4-[2-[2-(2-fluoroethylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]carbamate?
The canonical SMILES for methyl N-[1-[4-[2-[2-(2-fluoroethylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]carbamate is COC(=O)NC(C)Cc1ccc(C#Cc2cnc(NCCF)nc2)cc1.
What is the InChIKey of methyl N-[1-[4-[2-[2-(2-fluoroethylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]carbamate?
The InChIKey is HFGQWQCGSURKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O2/c1-14(24-19(25)26-2)11-16-6-3-15(4-7-16)5-8-17-12-22-18(23-13-17)21-10-9-20/h3-4,6-7,12-14H,9-11H2,1-2H3,(H,24,25)(H,21,22,23).
What are the key properties of methyl N-[1-[4-[2-[2-(2-fluoroethylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]carbamate?
methyl N-[1-[4-[2-[2-(2-fluoroethylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]carbamate has a molecular weight of 356.40 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[4-[2-[2-(2-fluoroethylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]carbamate is sourced from PubChem (CID 87085254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).