3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid

C9H13N3O3 — CID 136958406

IUPAC3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
SMILESCc1nc(NC(C)CC(=O)O)cc(=O)[nH]1
InChIInChI=1S/C9H13N3O3/c1-5(3-9(14)15)10-7-4-8(13)12-6(2)11-7/h4-5H,3H2,1-2H3,(H,14,15)(H2,10,11,12,13)
InChIKeySDSYJQOKWSPLPS-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.35
Rot. Bonds4

About 3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid

3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid (PubChem CID 136958406) has the molecular formula C9H13N3O3 and a molecular weight of 211.22 g/mol. Its IUPAC name is 3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid.

Molecular Properties

Compound Name3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
PubChem CID136958406
Molecular FormulaC9H13N3O3
Molecular Weight211.22 g/mol
Exact Mass211.10
IUPAC Name3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
SMILESCc1nc(NC(C)CC(=O)O)cc(=O)[nH]1
InChIInChI=1S/C9H13N3O3/c1-5(3-9(14)15)10-7-4-8(13)12-6(2)11-7/h4-5H,3H2,1-2H3,(H,14,15)(H2,10,11,12,13)
InChIKeySDSYJQOKWSPLPS-UHFFFAOYSA-N
XLogP0.35
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methylamino]propanoic acid
CID 137286215
2-[4-(dimethylamino)-6-oxo-1H-pyrimidin-2-yl]acetic acid
CID 136316817
methyl 3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]propanoate
CID 136956203
4-(4-hydroxybutan-2-ylamino)-2-methyl-1H-pyrimidin-6-one
CID 136957058
3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanoic acid
CID 136958371
3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid
CID 136958372
3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid
CID 136958373
3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid
CID 136958375
4-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid
CID 136958378
4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
CID 136958380
4-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
CID 136958382
4-[methyl-(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
CID 136958399

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid?
The IUPAC name of 3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid (CID 136958406) is 3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid.
What is the SMILES notation for 3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid?
The canonical SMILES for 3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid is Cc1nc(NC(C)CC(=O)O)cc(=O)[nH]1.
What is the InChIKey of 3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid?
The InChIKey is SDSYJQOKWSPLPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3/c1-5(3-9(14)15)10-7-4-8(13)12-6(2)11-7/h4-5H,3H2,1-2H3,(H,14,15)(H2,10,11,12,13).
What are the key properties of 3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid?
3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid has a molecular weight of 211.22 g/mol, XLogP of 0.35, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid is sourced from PubChem (CID 136958406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).