benzyl N-(4-formylpyrimidin-2-yl)carbamate;hydrochloride

C13H12ClN3O3 — CID 135370586

IUPACbenzyl N-(4-formylpyrimidin-2-yl)carbamate;hydrochloride
SMILESCl.O=Cc1ccnc(NC(=O)OCc2ccccc2)n1
InChIInChI=1S/C13H11N3O3.ClH/c17-8-11-6-7-14-12(15-11)16-13(18)19-9-10-4-2-1-3-5-10;/h1-8H,9H2,(H,14,15,16,18);1H
InChIKeyNOSOQGZNVAOGSE-UHFFFAOYSA-N
MW293.71 g/mol
LogP2.46
Rot. Bonds4

About benzyl N-(4-formylpyrimidin-2-yl)carbamate;hydrochloride

benzyl N-(4-formylpyrimidin-2-yl)carbamate;hydrochloride (PubChem CID 135370586) has the molecular formula C13H12ClN3O3 and a molecular weight of 293.71 g/mol. Its IUPAC name is benzyl N-(4-formylpyrimidin-2-yl)carbamate;hydrochloride.

Molecular Properties

Compound Namebenzyl N-(4-formylpyrimidin-2-yl)carbamate;hydrochloride
PubChem CID135370586
Molecular FormulaC13H12ClN3O3
Molecular Weight293.71 g/mol
Exact Mass293.06
IUPAC Namebenzyl N-(4-formylpyrimidin-2-yl)carbamate;hydrochloride
SMILESCl.O=Cc1ccnc(NC(=O)OCc2ccccc2)n1
InChIInChI=1S/C13H11N3O3.ClH/c17-8-11-6-7-14-12(15-11)16-13(18)19-9-10-4-2-1-3-5-10;/h1-8H,9H2,(H,14,15,16,18);1H
InChIKeyNOSOQGZNVAOGSE-UHFFFAOYSA-N
XLogP2.46
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.71
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-pyrimidin-4-ylcarbamate
CID 141216727
5-bromo-2-(phenylmethoxycarbonylamino)pyrimidine-4-carboxylic acid
CID 167740348
benzyl N-(2-methyl-3-pyridinyl)carbamate
CID 10514300
benzyl N-(2-methylsulfanyl-4-pyridinyl)carbamate
CID 166160888
benzyl N-(3-methyl-4-pyridinyl)carbamate
CID 130580947
benzyl N-(6-chloro-7H-purin-2-yl)carbamate
CID 130581137
benzyl N-[4-(chlorooxymethyl)phenyl]carbamate
CID 70641351
benzyl N-[4-(2-hydroxypropan-2-yl)-2-pyridinyl]carbamate
CID 167736278
6-(phenylmethoxycarbonylamino)pyridine-2-carboxylic acid
CID 63643408
benzyl N-(2-formyl-6-methylphenyl)carbamate
CID 123554285
benzyl N-(methylamino)carbamate;hydrochloride
CID 24801390
benzyl N-[4-(6-formyl-3-pyridinyl)but-3-enyl]carbamate
CID 170493789

Frequently Asked Questions

What is the IUPAC name of benzyl N-(4-formylpyrimidin-2-yl)carbamate;hydrochloride?
The IUPAC name of benzyl N-(4-formylpyrimidin-2-yl)carbamate;hydrochloride (CID 135370586) is benzyl N-(4-formylpyrimidin-2-yl)carbamate;hydrochloride.
What is the SMILES notation for benzyl N-(4-formylpyrimidin-2-yl)carbamate;hydrochloride?
The canonical SMILES for benzyl N-(4-formylpyrimidin-2-yl)carbamate;hydrochloride is Cl.O=Cc1ccnc(NC(=O)OCc2ccccc2)n1.
What is the InChIKey of benzyl N-(4-formylpyrimidin-2-yl)carbamate;hydrochloride?
The InChIKey is NOSOQGZNVAOGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O3.ClH/c17-8-11-6-7-14-12(15-11)16-13(18)19-9-10-4-2-1-3-5-10;/h1-8H,9H2,(H,14,15,16,18);1H.
What are the key properties of benzyl N-(4-formylpyrimidin-2-yl)carbamate;hydrochloride?
benzyl N-(4-formylpyrimidin-2-yl)carbamate;hydrochloride has a molecular weight of 293.71 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(4-formylpyrimidin-2-yl)carbamate;hydrochloride is sourced from PubChem (CID 135370586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).