8-[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid

C24H33N3O5 — CID 163222579

IUPAC8-[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
SMILESCCC1(CC)CC(=O)N(C2CCCc3ccc(C(=O)O)cc32)C(NC(=O)OC(C)(C)C)=N1
InChIInChI=1S/C24H33N3O5/c1-6-24(7-2)14-19(28)27(21(26-24)25-22(31)32-23(3,4)5)18-10-8-9-15-11-12-16(20(29)30)13-17(15)18/h11-13,18H,6-10,14H2,1-5H3,(H,29,30)(H,25,26,31)
InChIKeyLCOVHJBWGJKKOI-UHFFFAOYSA-N
MW443.54 g/mol
LogP4.43
Rot. Bonds4

About 8-[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid

8-[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid (PubChem CID 163222579) has the molecular formula C24H33N3O5 and a molecular weight of 443.54 g/mol. Its IUPAC name is 8-[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name8-[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
PubChem CID163222579
Molecular FormulaC24H33N3O5
Molecular Weight443.54 g/mol
Exact Mass443.24
IUPAC Name8-[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
SMILESCCC1(CC)CC(=O)N(C2CCCc3ccc(C(=O)O)cc32)C(NC(=O)OC(C)(C)C)=N1
InChIInChI=1S/C24H33N3O5/c1-6-24(7-2)14-19(28)27(21(26-24)25-22(31)32-23(3,4)5)18-10-8-9-15-11-12-16(20(29)30)13-17(15)18/h11-13,18H,6-10,14H2,1-5H3,(H,29,30)(H,25,26,31)
InChIKeyLCOVHJBWGJKKOI-UHFFFAOYSA-N
XLogP4.43
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid?
The IUPAC name of 8-[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid (CID 163222579) is 8-[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid.
What is the SMILES notation for 8-[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid?
The canonical SMILES for 8-[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid is CCC1(CC)CC(=O)N(C2CCCc3ccc(C(=O)O)cc32)C(NC(=O)OC(C)(C)C)=N1.
What is the InChIKey of 8-[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid?
The InChIKey is LCOVHJBWGJKKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O5/c1-6-24(7-2)14-19(28)27(21(26-24)25-22(31)32-23(3,4)5)18-10-8-9-15-11-12-16(20(29)30)13-17(15)18/h11-13,18H,6-10,14H2,1-5H3,(H,29,30)(H,25,26,31).
What are the key properties of 8-[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid?
8-[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid has a molecular weight of 443.54 g/mol, XLogP of 4.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4,4-diethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-1-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid is sourced from PubChem (CID 163222579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).