3-[[6-(dimethylamino)pyrimidin-4-yl]carbamoyl-methylamino]propanoic acid

C11H17N5O3 — CID 122091894

IUPAC3-[[6-(dimethylamino)pyrimidin-4-yl]carbamoyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)Nc1cc(N(C)C)ncn1
InChIInChI=1S/C11H17N5O3/c1-15(2)9-6-8(12-7-13-9)14-11(19)16(3)5-4-10(17)18/h6-7H,4-5H2,1-3H3,(H,17,18)(H,12,13,14,19)
InChIKeyRWTYMOGZAYVVPA-UHFFFAOYSA-N
MW267.29 g/mol
LogP0.48
Rot. Bonds5

About 3-[[6-(dimethylamino)pyrimidin-4-yl]carbamoyl-methylamino]propanoic acid

3-[[6-(dimethylamino)pyrimidin-4-yl]carbamoyl-methylamino]propanoic acid (PubChem CID 122091894) has the molecular formula C11H17N5O3 and a molecular weight of 267.29 g/mol. Its IUPAC name is 3-[[6-(dimethylamino)pyrimidin-4-yl]carbamoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[6-(dimethylamino)pyrimidin-4-yl]carbamoyl-methylamino]propanoic acid
PubChem CID122091894
Molecular FormulaC11H17N5O3
Molecular Weight267.29 g/mol
Exact Mass267.13
IUPAC Name3-[[6-(dimethylamino)pyrimidin-4-yl]carbamoyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)Nc1cc(N(C)C)ncn1
InChIInChI=1S/C11H17N5O3/c1-15(2)9-6-8(12-7-13-9)14-11(19)16(3)5-4-10(17)18/h6-7H,4-5H2,1-3H3,(H,17,18)(H,12,13,14,19)
InChIKeyRWTYMOGZAYVVPA-UHFFFAOYSA-N
XLogP0.48
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-(dimethylamino)pyrimidin-4-yl]carbamoyl-methylamino]propanoic acid?
The IUPAC name of 3-[[6-(dimethylamino)pyrimidin-4-yl]carbamoyl-methylamino]propanoic acid (CID 122091894) is 3-[[6-(dimethylamino)pyrimidin-4-yl]carbamoyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[[6-(dimethylamino)pyrimidin-4-yl]carbamoyl-methylamino]propanoic acid?
The canonical SMILES for 3-[[6-(dimethylamino)pyrimidin-4-yl]carbamoyl-methylamino]propanoic acid is CN(CCC(=O)O)C(=O)Nc1cc(N(C)C)ncn1.
What is the InChIKey of 3-[[6-(dimethylamino)pyrimidin-4-yl]carbamoyl-methylamino]propanoic acid?
The InChIKey is RWTYMOGZAYVVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O3/c1-15(2)9-6-8(12-7-13-9)14-11(19)16(3)5-4-10(17)18/h6-7H,4-5H2,1-3H3,(H,17,18)(H,12,13,14,19).
What are the key properties of 3-[[6-(dimethylamino)pyrimidin-4-yl]carbamoyl-methylamino]propanoic acid?
3-[[6-(dimethylamino)pyrimidin-4-yl]carbamoyl-methylamino]propanoic acid has a molecular weight of 267.29 g/mol, XLogP of 0.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(dimethylamino)pyrimidin-4-yl]carbamoyl-methylamino]propanoic acid is sourced from PubChem (CID 122091894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).