benzyl N-[4-(2-chloropyrimidin-5-yl)but-3-ynyl]carbamate

C16H14ClN3O2 — CID 170461957

IUPACbenzyl N-[4-(2-chloropyrimidin-5-yl)but-3-ynyl]carbamate
SMILESO=C(NCCC#Cc1cnc(Cl)nc1)OCc1ccccc1
InChIInChI=1S/C16H14ClN3O2/c17-15-19-10-14(11-20-15)8-4-5-9-18-16(21)22-12-13-6-2-1-3-7-13/h1-3,6-7,10-11H,5,9,12H2,(H,18,21)
InChIKeyFGCGBOMAKWUFEC-UHFFFAOYSA-N
MW315.76 g/mol
LogP2.80
Rot. Bonds4

About benzyl N-[4-(2-chloropyrimidin-5-yl)but-3-ynyl]carbamate

benzyl N-[4-(2-chloropyrimidin-5-yl)but-3-ynyl]carbamate (PubChem CID 170461957) has the molecular formula C16H14ClN3O2 and a molecular weight of 315.76 g/mol. Its IUPAC name is benzyl N-[4-(2-chloropyrimidin-5-yl)but-3-ynyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(2-chloropyrimidin-5-yl)but-3-ynyl]carbamate
PubChem CID170461957
Molecular FormulaC16H14ClN3O2
Molecular Weight315.76 g/mol
Exact Mass315.08
IUPAC Namebenzyl N-[4-(2-chloropyrimidin-5-yl)but-3-ynyl]carbamate
SMILESO=C(NCCC#Cc1cnc(Cl)nc1)OCc1ccccc1
InChIInChI=1S/C16H14ClN3O2/c17-15-19-10-14(11-20-15)8-4-5-9-18-16(21)22-12-13-6-2-1-3-7-13/h1-3,6-7,10-11H,5,9,12H2,(H,18,21)
InChIKeyFGCGBOMAKWUFEC-UHFFFAOYSA-N
XLogP2.80
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

benzyl N-[4-(6-chloro-5-methyl-3-pyridinyl)but-3-ynyl]carbamate
CID 170462217
benzyl N-[4-(5-chloropyrimidin-2-yl)but-3-ynyl]carbamate
CID 170463571
benzyl N-[4-(6-chloro-5-nitro-3-pyridinyl)but-3-ynyl]carbamate
CID 170462887
benzyl N-(4-pyridin-3-ylbut-3-ynyl)carbamate
CID 170461928
benzyl N-[4-(6-nitro-3-pyridinyl)but-3-ynyl]carbamate
CID 170462506
benzyl N-[4-(4-benzylphenyl)but-3-ynyl]carbamate
CID 170463685
benzyl N-[4-(5-hydroxy-3-pyridinyl)but-3-ynyl]carbamate
CID 170462020
9H-fluoren-9-ylmethyl N-[4-(2-chloropyrimidin-5-yl)but-3-ynyl]carbamate
CID 170460165
benzyl N-[4-(4-bromophenyl)but-3-ynyl]carbamate
CID 170463568
2-chloro-5-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid
CID 170462777
benzyl N-[4-(4-chloro-3-pyridinyl)but-3-ynyl]carbamate
CID 170461993
benzyl N-[4-(2-methyl-4-pyridinyl)but-3-ynyl]carbamate
CID 170462011

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(2-chloropyrimidin-5-yl)but-3-ynyl]carbamate?
The IUPAC name of benzyl N-[4-(2-chloropyrimidin-5-yl)but-3-ynyl]carbamate (CID 170461957) is benzyl N-[4-(2-chloropyrimidin-5-yl)but-3-ynyl]carbamate.
What is the SMILES notation for benzyl N-[4-(2-chloropyrimidin-5-yl)but-3-ynyl]carbamate?
The canonical SMILES for benzyl N-[4-(2-chloropyrimidin-5-yl)but-3-ynyl]carbamate is O=C(NCCC#Cc1cnc(Cl)nc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-(2-chloropyrimidin-5-yl)but-3-ynyl]carbamate?
The InChIKey is FGCGBOMAKWUFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O2/c17-15-19-10-14(11-20-15)8-4-5-9-18-16(21)22-12-13-6-2-1-3-7-13/h1-3,6-7,10-11H,5,9,12H2,(H,18,21).
What are the key properties of benzyl N-[4-(2-chloropyrimidin-5-yl)but-3-ynyl]carbamate?
benzyl N-[4-(2-chloropyrimidin-5-yl)but-3-ynyl]carbamate has a molecular weight of 315.76 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(2-chloropyrimidin-5-yl)but-3-ynyl]carbamate is sourced from PubChem (CID 170461957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).