3,5-bis(2,2-dimethylpropanoylamino)-N-(2,4-dioxo-1H-pyrimidin-5-yl)benzamide

C21H27N5O5 — CID 2249455

IUPAC3,5-bis(2,2-dimethylpropanoylamino)-N-(2,4-dioxo-1H-pyrimidin-5-yl)benzamide
SMILESCC(C)(C)C(=O)Nc1cc(NC(=O)C(C)(C)C)cc(C(=O)Nc2c[nH]c(=O)[nH]c2=O)c1
InChIInChI=1S/C21H27N5O5/c1-20(2,3)17(29)23-12-7-11(8-13(9-12)24-18(30)21(4,5)6)15(27)25-14-10-22-19(31)26-16(14)28/h7-10H,1-6H3,(H,23,29)(H,24,30)(H,25,27)(H2,22,26,28,31)
InChIKeyDSHGJIOFOKTOHN-UHFFFAOYSA-N
MW429.48 g/mol
LogP2.28
Rot. Bonds4

About 3,5-bis(2,2-dimethylpropanoylamino)-N-(2,4-dioxo-1H-pyrimidin-5-yl)benzamide

3,5-bis(2,2-dimethylpropanoylamino)-N-(2,4-dioxo-1H-pyrimidin-5-yl)benzamide (PubChem CID 2249455) has the molecular formula C21H27N5O5 and a molecular weight of 429.48 g/mol. Its IUPAC name is 3,5-bis(2,2-dimethylpropanoylamino)-N-(2,4-dioxo-1H-pyrimidin-5-yl)benzamide.

Molecular Properties

Compound Name3,5-bis(2,2-dimethylpropanoylamino)-N-(2,4-dioxo-1H-pyrimidin-5-yl)benzamide
PubChem CID2249455
Molecular FormulaC21H27N5O5
Molecular Weight429.48 g/mol
Exact Mass429.20
IUPAC Name3,5-bis(2,2-dimethylpropanoylamino)-N-(2,4-dioxo-1H-pyrimidin-5-yl)benzamide
SMILESCC(C)(C)C(=O)Nc1cc(NC(=O)C(C)(C)C)cc(C(=O)Nc2c[nH]c(=O)[nH]c2=O)c1
InChIInChI=1S/C21H27N5O5/c1-20(2,3)17(29)23-12-7-11(8-13(9-12)24-18(30)21(4,5)6)15(27)25-14-10-22-19(31)26-16(14)28/h7-10H,1-6H3,(H,23,29)(H,24,30)(H,25,27)(H2,22,26,28,31)
InChIKeyDSHGJIOFOKTOHN-UHFFFAOYSA-N
XLogP2.28
TPSA153.02 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 52.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis(2,2-dimethylpropanoylamino)-N-(2,4-dioxo-1H-pyrimidin-5-yl)benzamide?
The IUPAC name of 3,5-bis(2,2-dimethylpropanoylamino)-N-(2,4-dioxo-1H-pyrimidin-5-yl)benzamide (CID 2249455) is 3,5-bis(2,2-dimethylpropanoylamino)-N-(2,4-dioxo-1H-pyrimidin-5-yl)benzamide.
What is the SMILES notation for 3,5-bis(2,2-dimethylpropanoylamino)-N-(2,4-dioxo-1H-pyrimidin-5-yl)benzamide?
The canonical SMILES for 3,5-bis(2,2-dimethylpropanoylamino)-N-(2,4-dioxo-1H-pyrimidin-5-yl)benzamide is CC(C)(C)C(=O)Nc1cc(NC(=O)C(C)(C)C)cc(C(=O)Nc2c[nH]c(=O)[nH]c2=O)c1.
What is the InChIKey of 3,5-bis(2,2-dimethylpropanoylamino)-N-(2,4-dioxo-1H-pyrimidin-5-yl)benzamide?
The InChIKey is DSHGJIOFOKTOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O5/c1-20(2,3)17(29)23-12-7-11(8-13(9-12)24-18(30)21(4,5)6)15(27)25-14-10-22-19(31)26-16(14)28/h7-10H,1-6H3,(H,23,29)(H,24,30)(H,25,27)(H2,22,26,28,31).
What are the key properties of 3,5-bis(2,2-dimethylpropanoylamino)-N-(2,4-dioxo-1H-pyrimidin-5-yl)benzamide?
3,5-bis(2,2-dimethylpropanoylamino)-N-(2,4-dioxo-1H-pyrimidin-5-yl)benzamide has a molecular weight of 429.48 g/mol, XLogP of 2.28, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(2,2-dimethylpropanoylamino)-N-(2,4-dioxo-1H-pyrimidin-5-yl)benzamide is sourced from PubChem (CID 2249455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).