9H-fluoren-9-ylmethyl N-[4-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)but-3-ynyl]carbamate

C23H19N3O4 — CID 170460412

IUPAC9H-fluoren-9-ylmethyl N-[4-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)but-3-ynyl]carbamate
SMILESO=C(NCCC#Cc1c(O)nc[nH]c1=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C23H19N3O4/c27-21-19(22(28)26-14-25-21)11-5-6-12-24-23(29)30-13-20-17-9-3-1-7-15(17)16-8-2-4-10-18(16)20/h1-4,7-10,14,20H,6,12-13H2,(H,24,29)(H2,25,26,27,28)
InChIKeyMSIDACSXPBNFEI-UHFFFAOYSA-N
MW401.42 g/mol
LogP2.76
Rot. Bonds4

About 9H-fluoren-9-ylmethyl N-[4-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)but-3-ynyl]carbamate

9H-fluoren-9-ylmethyl N-[4-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)but-3-ynyl]carbamate (PubChem CID 170460412) has the molecular formula C23H19N3O4 and a molecular weight of 401.42 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)but-3-ynyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)but-3-ynyl]carbamate
PubChem CID170460412
Molecular FormulaC23H19N3O4
Molecular Weight401.42 g/mol
Exact Mass401.14
IUPAC Name9H-fluoren-9-ylmethyl N-[4-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)but-3-ynyl]carbamate
SMILESO=C(NCCC#Cc1c(O)nc[nH]c1=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C23H19N3O4/c27-21-19(22(28)26-14-25-21)11-5-6-12-24-23(29)30-13-20-17-9-3-1-7-15(17)16-8-2-4-10-18(16)20/h1-4,7-10,14,20H,6,12-13H2,(H,24,29)(H2,25,26,27,28)
InChIKeyMSIDACSXPBNFEI-UHFFFAOYSA-N
XLogP2.76
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 52.76
H-Bond Donors ≤ 53
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-pyrimidin-2-ylbut-3-ynyl)carbamate
CID 170460133
9H-fluoren-9-ylmethyl N-[4-(4-amino-2-chloro-3-pyridinyl)but-3-ynyl]carbamate
CID 170461820
9H-fluoren-9-ylmethyl N-[4-(5-chloro-2-oxo-1H-pyridin-3-yl)but-3-ynyl]carbamate
CID 170460492
9H-fluoren-9-ylmethyl N-[4-(3-amino-5-methyl-1H-pyrazol-4-yl)but-3-ynyl]carbamate
CID 170460240
9H-fluoren-9-ylmethyl N-[4-(2-aminophenyl)but-3-ynyl]carbamate
CID 170460214
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-(5-bromo-2-pyridinyl)but-3-ynyl]carbamate
CID 170461785
9H-fluoren-9-ylmethyl N-[4-(3-amino-2-hydroxyphenyl)but-3-ynyl]carbamate
CID 170460521
9H-fluoren-9-ylmethyl N-[4-(2-oxo-3H-[1,3]oxazolo[4,5-b]pyridin-6-yl)but-3-ynyl]carbamate
CID 170460933
9H-fluoren-9-ylmethyl N-[4-(5-amino-1H-pyrazol-4-yl)but-3-ynyl]carbamate
CID 170460139
9H-fluoren-9-ylmethyl N-[4-(3-amino-4-cyano-1H-pyrazol-5-yl)but-3-ynyl]carbamate
CID 170460360

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)but-3-ynyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)but-3-ynyl]carbamate (CID 170460412) is 9H-fluoren-9-ylmethyl N-[4-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)but-3-ynyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)but-3-ynyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)but-3-ynyl]carbamate is O=C(NCCC#Cc1c(O)nc[nH]c1=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)but-3-ynyl]carbamate?
The InChIKey is MSIDACSXPBNFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O4/c27-21-19(22(28)26-14-25-21)11-5-6-12-24-23(29)30-13-20-17-9-3-1-7-15(17)16-8-2-4-10-18(16)20/h1-4,7-10,14,20H,6,12-13H2,(H,24,29)(H2,25,26,27,28).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)but-3-ynyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)but-3-ynyl]carbamate has a molecular weight of 401.42 g/mol, XLogP of 2.76, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[4-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)but-3-ynyl]carbamate is sourced from PubChem (CID 170460412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).