3-(2-amino-4-chloro-6-methylpyrimidin-5-yl)prop-2-ynyl N-(2-methylpropyl)carbamate

C13H17ClN4O2 — CID 142784936

IUPAC3-(2-amino-4-chloro-6-methylpyrimidin-5-yl)prop-2-ynyl N-(2-methylpropyl)carbamate
SMILESCc1nc(N)nc(Cl)c1C#CCOC(=O)NCC(C)C
InChIInChI=1S/C13H17ClN4O2/c1-8(2)7-16-13(19)20-6-4-5-10-9(3)17-12(15)18-11(10)14/h8H,6-7H2,1-3H3,(H,16,19)(H2,15,17,18)
InChIKeyGQJDLBZYLLOTGM-UHFFFAOYSA-N
MW296.76 g/mol
LogP1.75
Rot. Bonds3

About 3-(2-amino-4-chloro-6-methylpyrimidin-5-yl)prop-2-ynyl N-(2-methylpropyl)carbamate

3-(2-amino-4-chloro-6-methylpyrimidin-5-yl)prop-2-ynyl N-(2-methylpropyl)carbamate (PubChem CID 142784936) has the molecular formula C13H17ClN4O2 and a molecular weight of 296.76 g/mol. Its IUPAC name is 3-(2-amino-4-chloro-6-methylpyrimidin-5-yl)prop-2-ynyl N-(2-methylpropyl)carbamate.

Molecular Properties

Compound Name3-(2-amino-4-chloro-6-methylpyrimidin-5-yl)prop-2-ynyl N-(2-methylpropyl)carbamate
PubChem CID142784936
Molecular FormulaC13H17ClN4O2
Molecular Weight296.76 g/mol
Exact Mass296.10
IUPAC Name3-(2-amino-4-chloro-6-methylpyrimidin-5-yl)prop-2-ynyl N-(2-methylpropyl)carbamate
SMILESCc1nc(N)nc(Cl)c1C#CCOC(=O)NCC(C)C
InChIInChI=1S/C13H17ClN4O2/c1-8(2)7-16-13(19)20-6-4-5-10-9(3)17-12(15)18-11(10)14/h8H,6-7H2,1-3H3,(H,16,19)(H2,15,17,18)
InChIKeyGQJDLBZYLLOTGM-UHFFFAOYSA-N
XLogP1.75
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.76
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-4-chloro-6-methylpyrimidin-5-yl)prop-2-ynyl N-(2-methylpropyl)carbamate?
The IUPAC name of 3-(2-amino-4-chloro-6-methylpyrimidin-5-yl)prop-2-ynyl N-(2-methylpropyl)carbamate (CID 142784936) is 3-(2-amino-4-chloro-6-methylpyrimidin-5-yl)prop-2-ynyl N-(2-methylpropyl)carbamate.
What is the SMILES notation for 3-(2-amino-4-chloro-6-methylpyrimidin-5-yl)prop-2-ynyl N-(2-methylpropyl)carbamate?
The canonical SMILES for 3-(2-amino-4-chloro-6-methylpyrimidin-5-yl)prop-2-ynyl N-(2-methylpropyl)carbamate is Cc1nc(N)nc(Cl)c1C#CCOC(=O)NCC(C)C.
What is the InChIKey of 3-(2-amino-4-chloro-6-methylpyrimidin-5-yl)prop-2-ynyl N-(2-methylpropyl)carbamate?
The InChIKey is GQJDLBZYLLOTGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4O2/c1-8(2)7-16-13(19)20-6-4-5-10-9(3)17-12(15)18-11(10)14/h8H,6-7H2,1-3H3,(H,16,19)(H2,15,17,18).
What are the key properties of 3-(2-amino-4-chloro-6-methylpyrimidin-5-yl)prop-2-ynyl N-(2-methylpropyl)carbamate?
3-(2-amino-4-chloro-6-methylpyrimidin-5-yl)prop-2-ynyl N-(2-methylpropyl)carbamate has a molecular weight of 296.76 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-4-chloro-6-methylpyrimidin-5-yl)prop-2-ynyl N-(2-methylpropyl)carbamate is sourced from PubChem (CID 142784936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).