3-(2-amino-4-chloro-6-methylpyrimidin-5-yl)prop-2-ynyl N-tert-butylcarbamate

C13H17ClN4O2 — CID 142791381

IUPAC3-(2-amino-4-chloro-6-methylpyrimidin-5-yl)prop-2-ynyl N-tert-butylcarbamate
SMILESCc1nc(N)nc(Cl)c1C#CCOC(=O)NC(C)(C)C
InChIInChI=1S/C13H17ClN4O2/c1-8-9(10(14)17-11(15)16-8)6-5-7-20-12(19)18-13(2,3)4/h7H2,1-4H3,(H,18,19)(H2,15,16,17)
InChIKeyVMMXYKVXJHEAGS-UHFFFAOYSA-N
MW296.76 g/mol
LogP1.90
Rot. Bonds1

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

3-(2-amino-4-chloro-6-methylpyrimidin-5-yl)prop-2-ynyl N-tert-butylcarbamate (PubChem CID 142791381) 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-tert-butylcarbamate.

Molecular Properties

Compound Name3-(2-amino-4-chloro-6-methylpyrimidin-5-yl)prop-2-ynyl N-tert-butylcarbamate
PubChem CID142791381
Molecular FormulaC13H17ClN4O2
Molecular Weight296.76 g/mol
Exact Mass296.10
IUPAC Name3-(2-amino-4-chloro-6-methylpyrimidin-5-yl)prop-2-ynyl N-tert-butylcarbamate
SMILESCc1nc(N)nc(Cl)c1C#CCOC(=O)NC(C)(C)C
InChIInChI=1S/C13H17ClN4O2/c1-8-9(10(14)17-11(15)16-8)6-5-7-20-12(19)18-13(2,3)4/h7H2,1-4H3,(H,18,19)(H2,15,16,17)
InChIKeyVMMXYKVXJHEAGS-UHFFFAOYSA-N
XLogP1.90
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.76
LogP ≤ 51.90
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-tert-butylcarbamate?
The IUPAC name of 3-(2-amino-4-chloro-6-methylpyrimidin-5-yl)prop-2-ynyl N-tert-butylcarbamate (CID 142791381) is 3-(2-amino-4-chloro-6-methylpyrimidin-5-yl)prop-2-ynyl N-tert-butylcarbamate.
What is the SMILES notation for 3-(2-amino-4-chloro-6-methylpyrimidin-5-yl)prop-2-ynyl N-tert-butylcarbamate?
The canonical SMILES for 3-(2-amino-4-chloro-6-methylpyrimidin-5-yl)prop-2-ynyl N-tert-butylcarbamate is Cc1nc(N)nc(Cl)c1C#CCOC(=O)NC(C)(C)C.
What is the InChIKey of 3-(2-amino-4-chloro-6-methylpyrimidin-5-yl)prop-2-ynyl N-tert-butylcarbamate?
The InChIKey is VMMXYKVXJHEAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4O2/c1-8-9(10(14)17-11(15)16-8)6-5-7-20-12(19)18-13(2,3)4/h7H2,1-4H3,(H,18,19)(H2,15,16,17).
What are the key properties of 3-(2-amino-4-chloro-6-methylpyrimidin-5-yl)prop-2-ynyl N-tert-butylcarbamate?
3-(2-amino-4-chloro-6-methylpyrimidin-5-yl)prop-2-ynyl N-tert-butylcarbamate has a molecular weight of 296.76 g/mol, XLogP of 1.90, 1 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-tert-butylcarbamate is sourced from PubChem (CID 142791381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).