6-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]pyridine-3-carboxylic acid

C26H32ClN3O3 — CID 121454515

IUPAC6-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]pyridine-3-carboxylic acid
SMILESCC(C)C1=CN(c2ccc(C(=O)O)cn2)C(=O)N[C@@]1(C)c1ccc(CCC(C)(C)C)c(Cl)c1
InChIInChI=1S/C26H32ClN3O3/c1-16(2)20-15-30(22-10-8-18(14-28-22)23(31)32)24(33)29-26(20,6)19-9-7-17(21(27)13-19)11-12-25(3,4)5/h7-10,13-16H,11-12H2,1-6H3,(H,29,33)(H,31,32)/t26-/m0/s1
InChIKeyVDRDYOJFWNHWIT-SANMLTNESA-N
MW470.01 g/mol
LogP6.40
Rot. Bonds6

About 6-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]pyridine-3-carboxylic acid

6-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]pyridine-3-carboxylic acid (PubChem CID 121454515) has the molecular formula C26H32ClN3O3 and a molecular weight of 470.01 g/mol. Its IUPAC name is 6-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]pyridine-3-carboxylic acid
PubChem CID121454515
Molecular FormulaC26H32ClN3O3
Molecular Weight470.01 g/mol
Exact Mass469.21
IUPAC Name6-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]pyridine-3-carboxylic acid
SMILESCC(C)C1=CN(c2ccc(C(=O)O)cn2)C(=O)N[C@@]1(C)c1ccc(CCC(C)(C)C)c(Cl)c1
InChIInChI=1S/C26H32ClN3O3/c1-16(2)20-15-30(22-10-8-18(14-28-22)23(31)32)24(33)29-26(20,6)19-9-7-17(21(27)13-19)11-12-25(3,4)5/h7-10,13-16H,11-12H2,1-6H3,(H,29,33)(H,31,32)/t26-/m0/s1
InChIKeyVDRDYOJFWNHWIT-SANMLTNESA-N
XLogP6.40
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.01
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]pyridine-3-carboxylic acid (CID 121454515) is 6-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]pyridine-3-carboxylic acid is CC(C)C1=CN(c2ccc(C(=O)O)cn2)C(=O)N[C@@]1(C)c1ccc(CCC(C)(C)C)c(Cl)c1.
What is the InChIKey of 6-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]pyridine-3-carboxylic acid?
The InChIKey is VDRDYOJFWNHWIT-SANMLTNESA-N. The full InChI is InChI=1S/C26H32ClN3O3/c1-16(2)20-15-30(22-10-8-18(14-28-22)23(31)32)24(33)29-26(20,6)19-9-7-17(21(27)13-19)11-12-25(3,4)5/h7-10,13-16H,11-12H2,1-6H3,(H,29,33)(H,31,32)/t26-/m0/s1.
What are the key properties of 6-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]pyridine-3-carboxylic acid?
6-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]pyridine-3-carboxylic acid has a molecular weight of 470.01 g/mol, XLogP of 6.40, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 121454515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).