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

C16H16ClN3O2 — CID 170493458

IUPACbenzyl N-[4-(4-chloropyrimidin-5-yl)but-3-enyl]carbamate
SMILESO=C(NCCC=Cc1cncnc1Cl)OCc1ccccc1
InChIInChI=1S/C16H16ClN3O2/c17-15-14(10-18-12-20-15)8-4-5-9-19-16(21)22-11-13-6-2-1-3-7-13/h1-4,6-8,10,12H,5,9,11H2,(H,19,21)
InChIKeyXSJZFOTXIOINOE-UHFFFAOYSA-N
MW317.78 g/mol
LogP3.46
Rot. Bonds6

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

benzyl N-[4-(4-chloropyrimidin-5-yl)but-3-enyl]carbamate (PubChem CID 170493458) has the molecular formula C16H16ClN3O2 and a molecular weight of 317.78 g/mol. Its IUPAC name is benzyl N-[4-(4-chloropyrimidin-5-yl)but-3-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(4-chloropyrimidin-5-yl)but-3-enyl]carbamate
PubChem CID170493458
Molecular FormulaC16H16ClN3O2
Molecular Weight317.78 g/mol
Exact Mass317.09
IUPAC Namebenzyl N-[4-(4-chloropyrimidin-5-yl)but-3-enyl]carbamate
SMILESO=C(NCCC=Cc1cncnc1Cl)OCc1ccccc1
InChIInChI=1S/C16H16ClN3O2/c17-15-14(10-18-12-20-15)8-4-5-9-19-16(21)22-11-13-6-2-1-3-7-13/h1-4,6-8,10,12H,5,9,11H2,(H,19,21)
InChIKeyXSJZFOTXIOINOE-UHFFFAOYSA-N
XLogP3.46
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.78
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[4-(2,5-dichloro-3-pyridinyl)but-3-enyl]carbamate
CID 170493768
benzyl N-[4-(4-chloro-3-pyridinyl)but-3-enyl]carbamate
CID 170493492
benzyl N-[4-(2-chloropyrimidin-5-yl)but-3-enyl]carbamate
CID 170493456
benzyl N-[4-(2-chloro-6-methyl-3-pyridinyl)but-3-enyl]carbamate
CID 170493737
benzyl N-[4-[4-(trifluoromethyl)-3-pyridinyl]but-3-enyl]carbamate
CID 170494425
benzyl N-[4-(2-chloro-5-hydroxyphenyl)but-3-enyl]carbamate
CID 170493609
benzyl N-[4-(4-chloro-2-pyridinyl)but-3-enyl]carbamate
CID 170493488
benzyl N-[4-(4-amino-2,5-dichlorophenyl)but-3-enyl]carbamate
CID 170494092
benzyl N-[4-(5-amino-2-chlorophenyl)but-3-enyl]carbamate
CID 170493708
2-[5-chloro-2-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]acetic acid
CID 170494560
benzyl N-[4-(2,5-difluoro-4-formylphenyl)but-3-enyl]carbamate
CID 170494367
methyl 6-amino-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]pyridine-3-carboxylate
CID 170494649

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(4-chloropyrimidin-5-yl)but-3-enyl]carbamate?
The IUPAC name of benzyl N-[4-(4-chloropyrimidin-5-yl)but-3-enyl]carbamate (CID 170493458) is benzyl N-[4-(4-chloropyrimidin-5-yl)but-3-enyl]carbamate.
What is the SMILES notation for benzyl N-[4-(4-chloropyrimidin-5-yl)but-3-enyl]carbamate?
The canonical SMILES for benzyl N-[4-(4-chloropyrimidin-5-yl)but-3-enyl]carbamate is O=C(NCCC=Cc1cncnc1Cl)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-(4-chloropyrimidin-5-yl)but-3-enyl]carbamate?
The InChIKey is XSJZFOTXIOINOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O2/c17-15-14(10-18-12-20-15)8-4-5-9-19-16(21)22-11-13-6-2-1-3-7-13/h1-4,6-8,10,12H,5,9,11H2,(H,19,21).
What are the key properties of benzyl N-[4-(4-chloropyrimidin-5-yl)but-3-enyl]carbamate?
benzyl N-[4-(4-chloropyrimidin-5-yl)but-3-enyl]carbamate has a molecular weight of 317.78 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(4-chloropyrimidin-5-yl)but-3-enyl]carbamate is sourced from PubChem (CID 170493458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).