9H-fluoren-9-ylmethyl N-[4-[2-(dimethylamino)pyrimidin-5-yl]but-3-ynyl]carbamate

C25H24N4O2 — CID 170460862

IUPAC9H-fluoren-9-ylmethyl N-[4-[2-(dimethylamino)pyrimidin-5-yl]but-3-ynyl]carbamate
SMILESCN(C)c1ncc(C#CCCNC(=O)OCC2c3ccccc3-c3ccccc32)cn1
InChIInChI=1S/C25H24N4O2/c1-29(2)24-27-15-18(16-28-24)9-7-8-14-26-25(30)31-17-23-21-12-5-3-10-19(21)20-11-4-6-13-22(20)23/h3-6,10-13,15-16,23H,8,14,17H2,1-2H3,(H,26,30)
InChIKeyNTVJGMPDFPRUTR-UHFFFAOYSA-N
MW412.49 g/mol
LogP3.82
Rot. Bonds5

About 9H-fluoren-9-ylmethyl N-[4-[2-(dimethylamino)pyrimidin-5-yl]but-3-ynyl]carbamate

9H-fluoren-9-ylmethyl N-[4-[2-(dimethylamino)pyrimidin-5-yl]but-3-ynyl]carbamate (PubChem CID 170460862) has the molecular formula C25H24N4O2 and a molecular weight of 412.49 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-[2-(dimethylamino)pyrimidin-5-yl]but-3-ynyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-[2-(dimethylamino)pyrimidin-5-yl]but-3-ynyl]carbamate
PubChem CID170460862
Molecular FormulaC25H24N4O2
Molecular Weight412.49 g/mol
Exact Mass412.19
IUPAC Name9H-fluoren-9-ylmethyl N-[4-[2-(dimethylamino)pyrimidin-5-yl]but-3-ynyl]carbamate
SMILESCN(C)c1ncc(C#CCCNC(=O)OCC2c3ccccc3-c3ccccc32)cn1
InChIInChI=1S/C25H24N4O2/c1-29(2)24-27-15-18(16-28-24)9-7-8-14-26-25(30)31-17-23-21-12-5-3-10-19(21)20-11-4-6-13-22(20)23/h3-6,10-13,15-16,23H,8,14,17H2,1-2H3,(H,26,30)
InChIKeyNTVJGMPDFPRUTR-UHFFFAOYSA-N
XLogP3.82
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

9H-fluoren-9-ylmethyl N-[4-(2-chloropyrimidin-5-yl)but-3-ynyl]carbamate
CID 170460165
9H-fluoren-9-ylmethyl N-[4-(2-fluoropyrimidin-5-yl)but-3-ynyl]carbamate
CID 170460166
9H-fluoren-9-ylmethyl N-[4-(6-acetyl-3-pyridinyl)but-3-ynyl]carbamate
CID 170460841
9H-fluoren-9-ylmethyl N-(4-pyrimidin-2-ylbut-3-ynyl)carbamate
CID 170460133
9H-fluoren-9-ylmethyl N-[4-(6-chloro-5-fluoro-3-pyridinyl)but-3-ynyl]carbamate
CID 170460473
methyl 2-chloro-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]pyridine-3-carboxylate
CID 170461389
9H-fluoren-9-ylmethyl N-[4-(6-chloro-5-cyano-3-pyridinyl)but-3-ynyl]carbamate
CID 170460691
2-chloro-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]pyridine-3-carboxylic acid
CID 170461150
9H-fluoren-9-ylmethyl N-[4-(3-hydroxy-4-methylphenyl)but-3-ynyl]carbamate
CID 170460356
9H-fluoren-9-ylmethyl N-[4-(3,5-dichlorophenyl)but-3-ynyl]carbamate
CID 170460302
methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]pyridine-2-carboxylate
CID 170461193
9H-fluoren-9-ylmethyl N-[4-(5-bromo-2-pyridinyl)but-3-ynyl]carbamate
CID 170461785

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-[2-(dimethylamino)pyrimidin-5-yl]but-3-ynyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-[2-(dimethylamino)pyrimidin-5-yl]but-3-ynyl]carbamate (CID 170460862) is 9H-fluoren-9-ylmethyl N-[4-[2-(dimethylamino)pyrimidin-5-yl]but-3-ynyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-[2-(dimethylamino)pyrimidin-5-yl]but-3-ynyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-[2-(dimethylamino)pyrimidin-5-yl]but-3-ynyl]carbamate is CN(C)c1ncc(C#CCCNC(=O)OCC2c3ccccc3-c3ccccc32)cn1.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-[2-(dimethylamino)pyrimidin-5-yl]but-3-ynyl]carbamate?
The InChIKey is NTVJGMPDFPRUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2/c1-29(2)24-27-15-18(16-28-24)9-7-8-14-26-25(30)31-17-23-21-12-5-3-10-19(21)20-11-4-6-13-22(20)23/h3-6,10-13,15-16,23H,8,14,17H2,1-2H3,(H,26,30).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-[2-(dimethylamino)pyrimidin-5-yl]but-3-ynyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-[2-(dimethylamino)pyrimidin-5-yl]but-3-ynyl]carbamate has a molecular weight of 412.49 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[4-[2-(dimethylamino)pyrimidin-5-yl]but-3-ynyl]carbamate is sourced from PubChem (CID 170460862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).