[5-(3,3-difluoropropyl)-4-methoxypyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid

C14H19F2N3O5 — CID 169225661

IUPAC[5-(3,3-difluoropropyl)-4-methoxypyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
SMILESCOc1nc(N(C(=O)O)C(=O)OC(C)(C)C)ncc1CCC(F)F
InChIInChI=1S/C14H19F2N3O5/c1-14(2,3)24-13(22)19(12(20)21)11-17-7-8(5-6-9(15)16)10(18-11)23-4/h7,9H,5-6H2,1-4H3,(H,20,21)
InChIKeyXMAYDHMARLZVAZ-UHFFFAOYSA-N
MW347.32 g/mol
LogP3.10
Rot. Bonds5

About [5-(3,3-difluoropropyl)-4-methoxypyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid

[5-(3,3-difluoropropyl)-4-methoxypyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid (PubChem CID 169225661) has the molecular formula C14H19F2N3O5 and a molecular weight of 347.32 g/mol. Its IUPAC name is [5-(3,3-difluoropropyl)-4-methoxypyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid.

Molecular Properties

Compound Name[5-(3,3-difluoropropyl)-4-methoxypyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
PubChem CID169225661
Molecular FormulaC14H19F2N3O5
Molecular Weight347.32 g/mol
Exact Mass347.13
IUPAC Name[5-(3,3-difluoropropyl)-4-methoxypyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
SMILESCOc1nc(N(C(=O)O)C(=O)OC(C)(C)C)ncc1CCC(F)F
InChIInChI=1S/C14H19F2N3O5/c1-14(2,3)24-13(22)19(12(20)21)11-17-7-8(5-6-9(15)16)10(18-11)23-4/h7,9H,5-6H2,1-4H3,(H,20,21)
InChIKeyXMAYDHMARLZVAZ-UHFFFAOYSA-N
XLogP3.10
TPSA101.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.32
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-(3,3-difluoropropyl)-4-methoxypyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?
The IUPAC name of [5-(3,3-difluoropropyl)-4-methoxypyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid (CID 169225661) is [5-(3,3-difluoropropyl)-4-methoxypyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid.
What is the SMILES notation for [5-(3,3-difluoropropyl)-4-methoxypyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?
The canonical SMILES for [5-(3,3-difluoropropyl)-4-methoxypyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid is COc1nc(N(C(=O)O)C(=O)OC(C)(C)C)ncc1CCC(F)F.
What is the InChIKey of [5-(3,3-difluoropropyl)-4-methoxypyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?
The InChIKey is XMAYDHMARLZVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2N3O5/c1-14(2,3)24-13(22)19(12(20)21)11-17-7-8(5-6-9(15)16)10(18-11)23-4/h7,9H,5-6H2,1-4H3,(H,20,21).
What are the key properties of [5-(3,3-difluoropropyl)-4-methoxypyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?
[5-(3,3-difluoropropyl)-4-methoxypyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid has a molecular weight of 347.32 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3,3-difluoropropyl)-4-methoxypyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid is sourced from PubChem (CID 169225661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).