methyl 3-[methyl-(4-methyl-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonyl)amino]propanoate

C14H21N3O4 — CID 135998954

IUPACmethyl 3-[methyl-(4-methyl-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonyl)amino]propanoate
SMILESCOC(=O)CCN(C)C(=O)c1c(C)nc(C(C)C)[nH]c1=O
InChIInChI=1S/C14H21N3O4/c1-8(2)12-15-9(3)11(13(19)16-12)14(20)17(4)7-6-10(18)21-5/h8H,6-7H2,1-5H3,(H,15,16,19)
InChIKeyPFBNYPBLFYFOMU-UHFFFAOYSA-N
MW295.34 g/mol
LogP0.84
Rot. Bonds5

About methyl 3-[methyl-(4-methyl-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonyl)amino]propanoate

methyl 3-[methyl-(4-methyl-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonyl)amino]propanoate (PubChem CID 135998954) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is methyl 3-[methyl-(4-methyl-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[methyl-(4-methyl-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonyl)amino]propanoate
PubChem CID135998954
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Namemethyl 3-[methyl-(4-methyl-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonyl)amino]propanoate
SMILESCOC(=O)CCN(C)C(=O)c1c(C)nc(C(C)C)[nH]c1=O
InChIInChI=1S/C14H21N3O4/c1-8(2)12-15-9(3)11(13(19)16-12)14(20)17(4)7-6-10(18)21-5/h8H,6-7H2,1-5H3,(H,15,16,19)
InChIKeyPFBNYPBLFYFOMU-UHFFFAOYSA-N
XLogP0.84
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[methyl-(4-methyl-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonyl)amino]propanoate?
The IUPAC name of methyl 3-[methyl-(4-methyl-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonyl)amino]propanoate (CID 135998954) is methyl 3-[methyl-(4-methyl-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonyl)amino]propanoate.
What is the SMILES notation for methyl 3-[methyl-(4-methyl-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonyl)amino]propanoate?
The canonical SMILES for methyl 3-[methyl-(4-methyl-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonyl)amino]propanoate is COC(=O)CCN(C)C(=O)c1c(C)nc(C(C)C)[nH]c1=O.
What is the InChIKey of methyl 3-[methyl-(4-methyl-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonyl)amino]propanoate?
The InChIKey is PFBNYPBLFYFOMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-8(2)12-15-9(3)11(13(19)16-12)14(20)17(4)7-6-10(18)21-5/h8H,6-7H2,1-5H3,(H,15,16,19).
What are the key properties of methyl 3-[methyl-(4-methyl-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonyl)amino]propanoate?
methyl 3-[methyl-(4-methyl-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonyl)amino]propanoate has a molecular weight of 295.34 g/mol, XLogP of 0.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[methyl-(4-methyl-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonyl)amino]propanoate is sourced from PubChem (CID 135998954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).