3-[(2R)-2,4,4-trimethylpentyl]-1H-pyrimidine-2,4-dione

C12H20N2O2 — CID 176863765

IUPAC3-[(2R)-2,4,4-trimethylpentyl]-1H-pyrimidine-2,4-dione
SMILESC[C@@H](Cn1c(=O)cc[nH]c1=O)CC(C)(C)C
InChIInChI=1S/C12H20N2O2/c1-9(7-12(2,3)4)8-14-10(15)5-6-13-11(14)16/h5-6,9H,7-8H2,1-4H3,(H,13,16)/t9-/m1/s1
InChIKeyBCKQYLDOQJOFJK-SECBINFHSA-N
MW224.30 g/mol
LogP1.61
Rot. Bonds3

About 3-[(2R)-2,4,4-trimethylpentyl]-1H-pyrimidine-2,4-dione

3-[(2R)-2,4,4-trimethylpentyl]-1H-pyrimidine-2,4-dione (PubChem CID 176863765) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is 3-[(2R)-2,4,4-trimethylpentyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(2R)-2,4,4-trimethylpentyl]-1H-pyrimidine-2,4-dione
PubChem CID176863765
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name3-[(2R)-2,4,4-trimethylpentyl]-1H-pyrimidine-2,4-dione
SMILESC[C@@H](Cn1c(=O)cc[nH]c1=O)CC(C)(C)C
InChIInChI=1S/C12H20N2O2/c1-9(7-12(2,3)4)8-14-10(15)5-6-13-11(14)16/h5-6,9H,7-8H2,1-4H3,(H,13,16)/t9-/m1/s1
InChIKeyBCKQYLDOQJOFJK-SECBINFHSA-N
XLogP1.61
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2,4,4-trimethylpentyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-[(2R)-2,4,4-trimethylpentyl]-1H-pyrimidine-2,4-dione (CID 176863765) is 3-[(2R)-2,4,4-trimethylpentyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-[(2R)-2,4,4-trimethylpentyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-[(2R)-2,4,4-trimethylpentyl]-1H-pyrimidine-2,4-dione is C[C@@H](Cn1c(=O)cc[nH]c1=O)CC(C)(C)C.
What is the InChIKey of 3-[(2R)-2,4,4-trimethylpentyl]-1H-pyrimidine-2,4-dione?
The InChIKey is BCKQYLDOQJOFJK-SECBINFHSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-9(7-12(2,3)4)8-14-10(15)5-6-13-11(14)16/h5-6,9H,7-8H2,1-4H3,(H,13,16)/t9-/m1/s1.
What are the key properties of 3-[(2R)-2,4,4-trimethylpentyl]-1H-pyrimidine-2,4-dione?
3-[(2R)-2,4,4-trimethylpentyl]-1H-pyrimidine-2,4-dione has a molecular weight of 224.30 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2,4,4-trimethylpentyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 176863765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).