ethyl 2-[(4,6-dimethylpyrimidin-2-yl)carbamoyl]-3,3-dimethylbutanoate

C15H23N3O3 — CID 116537652

IUPACethyl 2-[(4,6-dimethylpyrimidin-2-yl)carbamoyl]-3,3-dimethylbutanoate
SMILESCCOC(=O)C(C(=O)Nc1nc(C)cc(C)n1)C(C)(C)C
InChIInChI=1S/C15H23N3O3/c1-7-21-13(20)11(15(4,5)6)12(19)18-14-16-9(2)8-10(3)17-14/h8,11H,7H2,1-6H3,(H,16,17,18,19)
InChIKeyAWWQNDQBSCHCJM-UHFFFAOYSA-N
MW293.37 g/mol
LogP2.26
Rot. Bonds4

About ethyl 2-[(4,6-dimethylpyrimidin-2-yl)carbamoyl]-3,3-dimethylbutanoate

ethyl 2-[(4,6-dimethylpyrimidin-2-yl)carbamoyl]-3,3-dimethylbutanoate (PubChem CID 116537652) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is ethyl 2-[(4,6-dimethylpyrimidin-2-yl)carbamoyl]-3,3-dimethylbutanoate.

Molecular Properties

Compound Nameethyl 2-[(4,6-dimethylpyrimidin-2-yl)carbamoyl]-3,3-dimethylbutanoate
PubChem CID116537652
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Nameethyl 2-[(4,6-dimethylpyrimidin-2-yl)carbamoyl]-3,3-dimethylbutanoate
SMILESCCOC(=O)C(C(=O)Nc1nc(C)cc(C)n1)C(C)(C)C
InChIInChI=1S/C15H23N3O3/c1-7-21-13(20)11(15(4,5)6)12(19)18-14-16-9(2)8-10(3)17-14/h8,11H,7H2,1-6H3,(H,16,17,18,19)
InChIKeyAWWQNDQBSCHCJM-UHFFFAOYSA-N
XLogP2.26
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(4,6-dimethylpyrimidin-2-yl)-3,3-dimethylbutanamide
CID 787336
N-(4,6-dimethylpyrimidin-2-yl)-3-methylbutanamide
CID 924685
2-[(4,6-Dimethylpyrimidin-2-yl)carbamoylamino]ethyl 2,2-dimethylbutanoate
CID 59779225
Diethyl 2-(4,6-dimethylpyrimidin-2-yl)propanedioate
CID 70154038
3-(4,6-Dimethylpyrimidin-2-yl)oxypropanamide
CID 123932985
N-(4,6-dimethylpyrimidin-2-yl)-2,2-dimethylbutanamide
CID 3283435
N-(4,6-dimethylpyrimidin-2-yl)-2-methylbutanamide
CID 3291548
N-(4,6-dimethylpyrimidin-2-yl)-2-ethylbutanamide
CID 3617967
Ethyl 3-[(4,6-dimethyl-2-pyrimidinyl)amino]-3-oxopropanoate
CID 3717012
1-[(4,6-Dimethylpyrimidin-2-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 55035118
Ethyl 3-[(4,6-dimethylpyrimidin-2-yl)amino]propanoate
CID 61957897
1-[(4,6-Dimethylpyrimidin-2-yl)carbamoyl]cyclobutane-1-carboxylic acid
CID 62096942

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4,6-dimethylpyrimidin-2-yl)carbamoyl]-3,3-dimethylbutanoate?
The IUPAC name of ethyl 2-[(4,6-dimethylpyrimidin-2-yl)carbamoyl]-3,3-dimethylbutanoate (CID 116537652) is ethyl 2-[(4,6-dimethylpyrimidin-2-yl)carbamoyl]-3,3-dimethylbutanoate.
What is the SMILES notation for ethyl 2-[(4,6-dimethylpyrimidin-2-yl)carbamoyl]-3,3-dimethylbutanoate?
The canonical SMILES for ethyl 2-[(4,6-dimethylpyrimidin-2-yl)carbamoyl]-3,3-dimethylbutanoate is CCOC(=O)C(C(=O)Nc1nc(C)cc(C)n1)C(C)(C)C.
What is the InChIKey of ethyl 2-[(4,6-dimethylpyrimidin-2-yl)carbamoyl]-3,3-dimethylbutanoate?
The InChIKey is AWWQNDQBSCHCJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-7-21-13(20)11(15(4,5)6)12(19)18-14-16-9(2)8-10(3)17-14/h8,11H,7H2,1-6H3,(H,16,17,18,19).
What are the key properties of ethyl 2-[(4,6-dimethylpyrimidin-2-yl)carbamoyl]-3,3-dimethylbutanoate?
ethyl 2-[(4,6-dimethylpyrimidin-2-yl)carbamoyl]-3,3-dimethylbutanoate has a molecular weight of 293.37 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4,6-dimethylpyrimidin-2-yl)carbamoyl]-3,3-dimethylbutanoate is sourced from PubChem (CID 116537652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).