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

C21H30ClN5O4 — CID 161317815

IUPACtert-butyl N-[3-(2-amino-4-chloro-6-methylpyrimidin-5-yl)prop-2-ynyl]carbamate;tert-butyl N-prop-2-ynylcarbamate
SMILESC#CCNC(=O)OC(C)(C)C.Cc1nc(N)nc(Cl)c1C#CCNC(=O)OC(C)(C)C
InChIInChI=1S/C13H17ClN4O2.C8H13NO2/c1-8-9(10(14)18-11(15)17-8)6-5-7-16-12(19)20-13(2,3)4;1-5-6-9-7(10)11-8(2,3)4/h7H2,1-4H3,(H,16,19)(H2,15,17,18);1H,6H2,2-4H3,(H,9,10)
InChIKeyVJSSTSNWEXZELT-UHFFFAOYSA-N
MW451.96 g/mol
LogP3.04
Rot. Bonds2

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

tert-butyl N-[3-(2-amino-4-chloro-6-methylpyrimidin-5-yl)prop-2-ynyl]carbamate;tert-butyl N-prop-2-ynylcarbamate (PubChem CID 161317815) has the molecular formula C21H30ClN5O4 and a molecular weight of 451.96 g/mol. Its IUPAC name is tert-butyl N-[3-(2-amino-4-chloro-6-methylpyrimidin-5-yl)prop-2-ynyl]carbamate;tert-butyl N-prop-2-ynylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(2-amino-4-chloro-6-methylpyrimidin-5-yl)prop-2-ynyl]carbamate;tert-butyl N-prop-2-ynylcarbamate
PubChem CID161317815
Molecular FormulaC21H30ClN5O4
Molecular Weight451.96 g/mol
Exact Mass451.20
IUPAC Nametert-butyl N-[3-(2-amino-4-chloro-6-methylpyrimidin-5-yl)prop-2-ynyl]carbamate;tert-butyl N-prop-2-ynylcarbamate
SMILESC#CCNC(=O)OC(C)(C)C.Cc1nc(N)nc(Cl)c1C#CCNC(=O)OC(C)(C)C
InChIInChI=1S/C13H17ClN4O2.C8H13NO2/c1-8-9(10(14)18-11(15)17-8)6-5-7-16-12(19)20-13(2,3)4;1-5-6-9-7(10)11-8(2,3)4/h7H2,1-4H3,(H,16,19)(H2,15,17,18);1H,6H2,2-4H3,(H,9,10)
InChIKeyVJSSTSNWEXZELT-UHFFFAOYSA-N
XLogP3.04
TPSA128.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.96
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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;tert-butyl N-prop-2-ynylcarbamate?
The IUPAC name of tert-butyl N-[3-(2-amino-4-chloro-6-methylpyrimidin-5-yl)prop-2-ynyl]carbamate;tert-butyl N-prop-2-ynylcarbamate (CID 161317815) is tert-butyl N-[3-(2-amino-4-chloro-6-methylpyrimidin-5-yl)prop-2-ynyl]carbamate;tert-butyl N-prop-2-ynylcarbamate.
What is the SMILES notation for tert-butyl N-[3-(2-amino-4-chloro-6-methylpyrimidin-5-yl)prop-2-ynyl]carbamate;tert-butyl N-prop-2-ynylcarbamate?
The canonical SMILES for tert-butyl N-[3-(2-amino-4-chloro-6-methylpyrimidin-5-yl)prop-2-ynyl]carbamate;tert-butyl N-prop-2-ynylcarbamate is C#CCNC(=O)OC(C)(C)C.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;tert-butyl N-prop-2-ynylcarbamate?
The InChIKey is VJSSTSNWEXZELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4O2.C8H13NO2/c1-8-9(10(14)18-11(15)17-8)6-5-7-16-12(19)20-13(2,3)4;1-5-6-9-7(10)11-8(2,3)4/h7H2,1-4H3,(H,16,19)(H2,15,17,18);1H,6H2,2-4H3,(H,9,10).
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-prop-2-ynylcarbamate?
tert-butyl N-[3-(2-amino-4-chloro-6-methylpyrimidin-5-yl)prop-2-ynyl]carbamate;tert-butyl N-prop-2-ynylcarbamate has a molecular weight of 451.96 g/mol, XLogP of 3.04, 2 rotatable bonds, 3 hydrogen bond donors, and 7 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;tert-butyl N-prop-2-ynylcarbamate is sourced from PubChem (CID 161317815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).