butyl N-(2-pyridin-4-ylpyrimidin-4-yl)carbamate

C14H16N4O2 — CID 12764738

IUPACbutyl N-(2-pyridin-4-ylpyrimidin-4-yl)carbamate
SMILESCCCCOC(=O)Nc1ccnc(-c2ccncc2)n1
InChIInChI=1S/C14H16N4O2/c1-2-3-10-20-14(19)18-12-6-9-16-13(17-12)11-4-7-15-8-5-11/h4-9H,2-3,10H2,1H3,(H,16,17,18,19)
InChIKeyVFMNIYGZWOAILQ-UHFFFAOYSA-N
MW272.31 g/mol
LogP2.89
Rot. Bonds5

About butyl N-(2-pyridin-4-ylpyrimidin-4-yl)carbamate

butyl N-(2-pyridin-4-ylpyrimidin-4-yl)carbamate (PubChem CID 12764738) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is butyl N-(2-pyridin-4-ylpyrimidin-4-yl)carbamate.

Molecular Properties

Compound Namebutyl N-(2-pyridin-4-ylpyrimidin-4-yl)carbamate
PubChem CID12764738
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Namebutyl N-(2-pyridin-4-ylpyrimidin-4-yl)carbamate
SMILESCCCCOC(=O)Nc1ccnc(-c2ccncc2)n1
InChIInChI=1S/C14H16N4O2/c1-2-3-10-20-14(19)18-12-6-9-16-13(17-12)11-4-7-15-8-5-11/h4-9H,2-3,10H2,1H3,(H,16,17,18,19)
InChIKeyVFMNIYGZWOAILQ-UHFFFAOYSA-N
XLogP2.89
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl N-(2-pyridin-4-ylpyrimidin-4-yl)carbamate?
The IUPAC name of butyl N-(2-pyridin-4-ylpyrimidin-4-yl)carbamate (CID 12764738) is butyl N-(2-pyridin-4-ylpyrimidin-4-yl)carbamate.
What is the SMILES notation for butyl N-(2-pyridin-4-ylpyrimidin-4-yl)carbamate?
The canonical SMILES for butyl N-(2-pyridin-4-ylpyrimidin-4-yl)carbamate is CCCCOC(=O)Nc1ccnc(-c2ccncc2)n1.
What is the InChIKey of butyl N-(2-pyridin-4-ylpyrimidin-4-yl)carbamate?
The InChIKey is VFMNIYGZWOAILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2/c1-2-3-10-20-14(19)18-12-6-9-16-13(17-12)11-4-7-15-8-5-11/h4-9H,2-3,10H2,1H3,(H,16,17,18,19).
What are the key properties of butyl N-(2-pyridin-4-ylpyrimidin-4-yl)carbamate?
butyl N-(2-pyridin-4-ylpyrimidin-4-yl)carbamate has a molecular weight of 272.31 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-(2-pyridin-4-ylpyrimidin-4-yl)carbamate is sourced from PubChem (CID 12764738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).