tert-butyl N-[5-(3,3-difluoropropyl)-4-methoxypyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C18H27F2N3O5 — CID 164908342

IUPACtert-butyl N-[5-(3,3-difluoropropyl)-4-methoxypyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCOc1nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncc1CCC(F)F
InChIInChI=1S/C18H27F2N3O5/c1-17(2,3)27-15(24)23(16(25)28-18(4,5)6)14-21-10-11(8-9-12(19)20)13(22-14)26-7/h10,12H,8-9H2,1-7H3
InChIKeyADWKNNNIABNQSL-UHFFFAOYSA-N
MW403.43 g/mol
LogP4.36
Rot. Bonds5

About tert-butyl N-[5-(3,3-difluoropropyl)-4-methoxypyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[5-(3,3-difluoropropyl)-4-methoxypyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 164908342) has the molecular formula C18H27F2N3O5 and a molecular weight of 403.43 g/mol. Its IUPAC name is tert-butyl N-[5-(3,3-difluoropropyl)-4-methoxypyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(3,3-difluoropropyl)-4-methoxypyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID164908342
Molecular FormulaC18H27F2N3O5
Molecular Weight403.43 g/mol
Exact Mass403.19
IUPAC Nametert-butyl N-[5-(3,3-difluoropropyl)-4-methoxypyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCOc1nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncc1CCC(F)F
InChIInChI=1S/C18H27F2N3O5/c1-17(2,3)27-15(24)23(16(25)28-18(4,5)6)14-21-10-11(8-9-12(19)20)13(22-14)26-7/h10,12H,8-9H2,1-7H3
InChIKeyADWKNNNIABNQSL-UHFFFAOYSA-N
XLogP4.36
TPSA90.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(3,3-difluoropropyl)-4-methoxypyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[5-(3,3-difluoropropyl)-4-methoxypyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 164908342) is tert-butyl N-[5-(3,3-difluoropropyl)-4-methoxypyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-(3,3-difluoropropyl)-4-methoxypyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[5-(3,3-difluoropropyl)-4-methoxypyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is COc1nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncc1CCC(F)F.
What is the InChIKey of tert-butyl N-[5-(3,3-difluoropropyl)-4-methoxypyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is ADWKNNNIABNQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F2N3O5/c1-17(2,3)27-15(24)23(16(25)28-18(4,5)6)14-21-10-11(8-9-12(19)20)13(22-14)26-7/h10,12H,8-9H2,1-7H3.
What are the key properties of tert-butyl N-[5-(3,3-difluoropropyl)-4-methoxypyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[5-(3,3-difluoropropyl)-4-methoxypyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 403.43 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(3,3-difluoropropyl)-4-methoxypyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 164908342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).