tert-butyl N-acetyl-N-[(2,4-dichloropyrimidin-5-yl)methyl]carbamate

C12H15Cl2N3O3 — CID 176910571

IUPACtert-butyl N-acetyl-N-[(2,4-dichloropyrimidin-5-yl)methyl]carbamate
SMILESCC(=O)N(Cc1cnc(Cl)nc1Cl)C(=O)OC(C)(C)C
InChIInChI=1S/C12H15Cl2N3O3/c1-7(18)17(11(19)20-12(2,3)4)6-8-5-15-10(14)16-9(8)13/h5H,6H2,1-4H3
InChIKeyBYVCGZNZNSHQIZ-UHFFFAOYSA-N
MW320.18 g/mol
LogP3.07
Rot. Bonds2

About tert-butyl N-acetyl-N-[(2,4-dichloropyrimidin-5-yl)methyl]carbamate

tert-butyl N-acetyl-N-[(2,4-dichloropyrimidin-5-yl)methyl]carbamate (PubChem CID 176910571) has the molecular formula C12H15Cl2N3O3 and a molecular weight of 320.18 g/mol. Its IUPAC name is tert-butyl N-acetyl-N-[(2,4-dichloropyrimidin-5-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-acetyl-N-[(2,4-dichloropyrimidin-5-yl)methyl]carbamate
PubChem CID176910571
Molecular FormulaC12H15Cl2N3O3
Molecular Weight320.18 g/mol
Exact Mass319.05
IUPAC Nametert-butyl N-acetyl-N-[(2,4-dichloropyrimidin-5-yl)methyl]carbamate
SMILESCC(=O)N(Cc1cnc(Cl)nc1Cl)C(=O)OC(C)(C)C
InChIInChI=1S/C12H15Cl2N3O3/c1-7(18)17(11(19)20-12(2,3)4)6-8-5-15-10(14)16-9(8)13/h5H,6H2,1-4H3
InChIKeyBYVCGZNZNSHQIZ-UHFFFAOYSA-N
XLogP3.07
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.18
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-acetyl-N-[(2,4-dichloropyrimidin-5-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-acetyl-N-[(2,4-dichloropyrimidin-5-yl)methyl]carbamate (CID 176910571) is tert-butyl N-acetyl-N-[(2,4-dichloropyrimidin-5-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-acetyl-N-[(2,4-dichloropyrimidin-5-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-acetyl-N-[(2,4-dichloropyrimidin-5-yl)methyl]carbamate is CC(=O)N(Cc1cnc(Cl)nc1Cl)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-acetyl-N-[(2,4-dichloropyrimidin-5-yl)methyl]carbamate?
The InChIKey is BYVCGZNZNSHQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2N3O3/c1-7(18)17(11(19)20-12(2,3)4)6-8-5-15-10(14)16-9(8)13/h5H,6H2,1-4H3.
What are the key properties of tert-butyl N-acetyl-N-[(2,4-dichloropyrimidin-5-yl)methyl]carbamate?
tert-butyl N-acetyl-N-[(2,4-dichloropyrimidin-5-yl)methyl]carbamate has a molecular weight of 320.18 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-acetyl-N-[(2,4-dichloropyrimidin-5-yl)methyl]carbamate is sourced from PubChem (CID 176910571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).