tert-butyl N-[3-(2-amino-4-chloro-6-methylpyrimidin-5-yl)prop-2-ynyl]carbamate

C13H17ClN4O2 — CID 86633394

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

About tert-butyl N-[3-(2-amino-4-chloro-6-methylpyrimidin-5-yl)prop-2-ynyl]carbamate

tert-butyl N-[3-(2-amino-4-chloro-6-methylpyrimidin-5-yl)prop-2-ynyl]carbamate (PubChem CID 86633394) has the molecular formula C13H17ClN4O2 and a molecular weight of 296.76 g/mol. Its IUPAC name is tert-butyl N-[3-(2-amino-4-chloro-6-methylpyrimidin-5-yl)prop-2-ynyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(2-amino-4-chloro-6-methylpyrimidin-5-yl)prop-2-ynyl]carbamate
PubChem CID86633394
Molecular FormulaC13H17ClN4O2
Molecular Weight296.76 g/mol
Exact Mass296.10
IUPAC Nametert-butyl N-[3-(2-amino-4-chloro-6-methylpyrimidin-5-yl)prop-2-ynyl]carbamate
SMILESCc1nc(N)nc(Cl)c1C#CCNC(=O)OC(C)(C)C
InChIInChI=1S/C13H17ClN4O2/c1-8-9(10(14)18-11(15)17-8)6-5-7-16-12(19)20-13(2,3)4/h7H2,1-4H3,(H,16,19)(H2,15,17,18)
InChIKeyMYZUBWMWMVJZHZ-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 tert-butyl N-[3-(2-amino-4-chloro-6-methylpyrimidin-5-yl)prop-2-ynyl]carbamate?
The IUPAC name of tert-butyl N-[3-(2-amino-4-chloro-6-methylpyrimidin-5-yl)prop-2-ynyl]carbamate (CID 86633394) is tert-butyl N-[3-(2-amino-4-chloro-6-methylpyrimidin-5-yl)prop-2-ynyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(2-amino-4-chloro-6-methylpyrimidin-5-yl)prop-2-ynyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(2-amino-4-chloro-6-methylpyrimidin-5-yl)prop-2-ynyl]carbamate is Cc1nc(N)nc(Cl)c1C#CCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-(2-amino-4-chloro-6-methylpyrimidin-5-yl)prop-2-ynyl]carbamate?
The InChIKey is MYZUBWMWMVJZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4O2/c1-8-9(10(14)18-11(15)17-8)6-5-7-16-12(19)20-13(2,3)4/h7H2,1-4H3,(H,16,19)(H2,15,17,18).
What are the key properties of tert-butyl N-[3-(2-amino-4-chloro-6-methylpyrimidin-5-yl)prop-2-ynyl]carbamate?
tert-butyl N-[3-(2-amino-4-chloro-6-methylpyrimidin-5-yl)prop-2-ynyl]carbamate 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 tert-butyl N-[3-(2-amino-4-chloro-6-methylpyrimidin-5-yl)prop-2-ynyl]carbamate is sourced from PubChem (CID 86633394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).