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

C16H16ClN3O2 — CID 170493456

IUPACbenzyl N-[4-(2-chloropyrimidin-5-yl)but-3-enyl]carbamate
SMILESO=C(NCCC=Cc1cnc(Cl)nc1)OCc1ccccc1
InChIInChI=1S/C16H16ClN3O2/c17-15-19-10-14(11-20-15)8-4-5-9-18-16(21)22-12-13-6-2-1-3-7-13/h1-4,6-8,10-11H,5,9,12H2,(H,18,21)
InChIKeyIWGODPAPQSJQOH-UHFFFAOYSA-N
MW317.78 g/mol
LogP3.46
Rot. Bonds6

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

benzyl N-[4-(2-chloropyrimidin-5-yl)but-3-enyl]carbamate (PubChem CID 170493456) has the molecular formula C16H16ClN3O2 and a molecular weight of 317.78 g/mol. Its IUPAC name is benzyl N-[4-(2-chloropyrimidin-5-yl)but-3-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(2-chloropyrimidin-5-yl)but-3-enyl]carbamate
PubChem CID170493456
Molecular FormulaC16H16ClN3O2
Molecular Weight317.78 g/mol
Exact Mass317.09
IUPAC Namebenzyl N-[4-(2-chloropyrimidin-5-yl)but-3-enyl]carbamate
SMILESO=C(NCCC=Cc1cnc(Cl)nc1)OCc1ccccc1
InChIInChI=1S/C16H16ClN3O2/c17-15-19-10-14(11-20-15)8-4-5-9-18-16(21)22-12-13-6-2-1-3-7-13/h1-4,6-8,10-11H,5,9,12H2,(H,18,21)
InChIKeyIWGODPAPQSJQOH-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-(dimethylamino)pyrimidin-5-yl]but-3-enyl]carbamate
CID 170494153
methyl 5-[4-(phenylmethoxycarbonylamino)but-1-enyl]pyrimidine-2-carboxylate
CID 170494391
benzyl N-[4-(3,5-dichlorophenyl)but-3-enyl]carbamate
CID 170493593
benzyl N-[4-(6-formyl-3-pyridinyl)but-3-enyl]carbamate
CID 170493789
benzyl N-[4-(6-chloro-5-cyano-3-pyridinyl)but-3-enyl]carbamate
CID 170493982
benzyl N-[4-(6-acetyl-3-pyridinyl)but-3-enyl]carbamate
CID 170494132
benzyl N-[4-(2,5-dichloro-3-pyridinyl)but-3-enyl]carbamate
CID 170493768
benzyl N-[4-(4-chloropyrimidin-5-yl)but-3-enyl]carbamate
CID 170493458
benzyl N-[4-(3-chloro-4-hydroxyphenyl)but-3-enyl]carbamate
CID 170493614
benzyl N-[4-(4-chloro-2-pyridinyl)but-3-enyl]carbamate
CID 170493488
benzyl N-[4-(3-amino-5-chlorophenyl)but-3-enyl]carbamate
CID 170493712
benzyl N-[4-(4-chloro-3-pyridinyl)but-3-enyl]carbamate
CID 170493492

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(2-chloropyrimidin-5-yl)but-3-enyl]carbamate?
The IUPAC name of benzyl N-[4-(2-chloropyrimidin-5-yl)but-3-enyl]carbamate (CID 170493456) is benzyl N-[4-(2-chloropyrimidin-5-yl)but-3-enyl]carbamate.
What is the SMILES notation for benzyl N-[4-(2-chloropyrimidin-5-yl)but-3-enyl]carbamate?
The canonical SMILES for benzyl N-[4-(2-chloropyrimidin-5-yl)but-3-enyl]carbamate is O=C(NCCC=Cc1cnc(Cl)nc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-(2-chloropyrimidin-5-yl)but-3-enyl]carbamate?
The InChIKey is IWGODPAPQSJQOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O2/c17-15-19-10-14(11-20-15)8-4-5-9-18-16(21)22-12-13-6-2-1-3-7-13/h1-4,6-8,10-11H,5,9,12H2,(H,18,21).
What are the key properties of benzyl N-[4-(2-chloropyrimidin-5-yl)but-3-enyl]carbamate?
benzyl N-[4-(2-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-(2-chloropyrimidin-5-yl)but-3-enyl]carbamate is sourced from PubChem (CID 170493456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).