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

C17H20ClN5O4 — CID 87445347

IUPACtert-butyl N-[3-(2-amino-4-chloro-6-methylpyrimidin-5-yl)prop-2-ynyl]-N-(prop-2-ynylcarbamoyloxy)carbamate
SMILESC#CCNC(=O)ON(CC#Cc1c(C)nc(N)nc1Cl)C(=O)OC(C)(C)C
InChIInChI=1S/C17H20ClN5O4/c1-6-9-20-15(24)27-23(16(25)26-17(3,4)5)10-7-8-12-11(2)21-14(19)22-13(12)18/h1H,9-10H2,2-5H3,(H,20,24)(H2,19,21,22)
InChIKeyOLAZHHPGTWZXJE-UHFFFAOYSA-N
MW393.83 g/mol
LogP1.88
Rot. Bonds2

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

tert-butyl N-[3-(2-amino-4-chloro-6-methylpyrimidin-5-yl)prop-2-ynyl]-N-(prop-2-ynylcarbamoyloxy)carbamate (PubChem CID 87445347) has the molecular formula C17H20ClN5O4 and a molecular weight of 393.83 g/mol. Its IUPAC name is tert-butyl N-[3-(2-amino-4-chloro-6-methylpyrimidin-5-yl)prop-2-ynyl]-N-(prop-2-ynylcarbamoyloxy)carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(2-amino-4-chloro-6-methylpyrimidin-5-yl)prop-2-ynyl]-N-(prop-2-ynylcarbamoyloxy)carbamate
PubChem CID87445347
Molecular FormulaC17H20ClN5O4
Molecular Weight393.83 g/mol
Exact Mass393.12
IUPAC Nametert-butyl N-[3-(2-amino-4-chloro-6-methylpyrimidin-5-yl)prop-2-ynyl]-N-(prop-2-ynylcarbamoyloxy)carbamate
SMILESC#CCNC(=O)ON(CC#Cc1c(C)nc(N)nc1Cl)C(=O)OC(C)(C)C
InChIInChI=1S/C17H20ClN5O4/c1-6-9-20-15(24)27-23(16(25)26-17(3,4)5)10-7-8-12-11(2)21-14(19)22-13(12)18/h1H,9-10H2,2-5H3,(H,20,24)(H2,19,21,22)
InChIKeyOLAZHHPGTWZXJE-UHFFFAOYSA-N
XLogP1.88
TPSA119.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.83
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'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]-N-(prop-2-ynylcarbamoyloxy)carbamate?
The IUPAC name of tert-butyl N-[3-(2-amino-4-chloro-6-methylpyrimidin-5-yl)prop-2-ynyl]-N-(prop-2-ynylcarbamoyloxy)carbamate (CID 87445347) is tert-butyl N-[3-(2-amino-4-chloro-6-methylpyrimidin-5-yl)prop-2-ynyl]-N-(prop-2-ynylcarbamoyloxy)carbamate.
What is the SMILES notation for tert-butyl N-[3-(2-amino-4-chloro-6-methylpyrimidin-5-yl)prop-2-ynyl]-N-(prop-2-ynylcarbamoyloxy)carbamate?
The canonical SMILES for tert-butyl N-[3-(2-amino-4-chloro-6-methylpyrimidin-5-yl)prop-2-ynyl]-N-(prop-2-ynylcarbamoyloxy)carbamate is C#CCNC(=O)ON(CC#Cc1c(C)nc(N)nc1Cl)C(=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]-N-(prop-2-ynylcarbamoyloxy)carbamate?
The InChIKey is OLAZHHPGTWZXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN5O4/c1-6-9-20-15(24)27-23(16(25)26-17(3,4)5)10-7-8-12-11(2)21-14(19)22-13(12)18/h1H,9-10H2,2-5H3,(H,20,24)(H2,19,21,22).
What are the key properties of tert-butyl N-[3-(2-amino-4-chloro-6-methylpyrimidin-5-yl)prop-2-ynyl]-N-(prop-2-ynylcarbamoyloxy)carbamate?
tert-butyl N-[3-(2-amino-4-chloro-6-methylpyrimidin-5-yl)prop-2-ynyl]-N-(prop-2-ynylcarbamoyloxy)carbamate has a molecular weight of 393.83 g/mol, XLogP of 1.88, 2 rotatable bonds, 2 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]-N-(prop-2-ynylcarbamoyloxy)carbamate is sourced from PubChem (CID 87445347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).