4,4-dimethyl-2-[[(6-oxo-1H-pyrimidin-4-yl)amino]methyl]pentanoic acid

C12H19N3O3 — CID 136858003

IUPAC4,4-dimethyl-2-[[(6-oxo-1H-pyrimidin-4-yl)amino]methyl]pentanoic acid
SMILESCC(C)(C)CC(CNc1cc(=O)[nH]cn1)C(=O)O
InChIInChI=1S/C12H19N3O3/c1-12(2,3)5-8(11(17)18)6-13-9-4-10(16)15-7-14-9/h4,7-8H,5-6H2,1-3H3,(H,17,18)(H2,13,14,15,16)
InChIKeyDWCDUVQBNOYZDH-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.32
Rot. Bonds5

About 4,4-dimethyl-2-[[(6-oxo-1H-pyrimidin-4-yl)amino]methyl]pentanoic acid

4,4-dimethyl-2-[[(6-oxo-1H-pyrimidin-4-yl)amino]methyl]pentanoic acid (PubChem CID 136858003) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 4,4-dimethyl-2-[[(6-oxo-1H-pyrimidin-4-yl)amino]methyl]pentanoic acid.

Molecular Properties

Compound Name4,4-dimethyl-2-[[(6-oxo-1H-pyrimidin-4-yl)amino]methyl]pentanoic acid
PubChem CID136858003
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name4,4-dimethyl-2-[[(6-oxo-1H-pyrimidin-4-yl)amino]methyl]pentanoic acid
SMILESCC(C)(C)CC(CNc1cc(=O)[nH]cn1)C(=O)O
InChIInChI=1S/C12H19N3O3/c1-12(2,3)5-8(11(17)18)6-13-9-4-10(16)15-7-14-9/h4,7-8H,5-6H2,1-3H3,(H,17,18)(H2,13,14,15,16)
InChIKeyDWCDUVQBNOYZDH-UHFFFAOYSA-N
XLogP1.32
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-[[(6-oxo-1H-pyrimidin-4-yl)amino]methyl]pentanoic acid?
The IUPAC name of 4,4-dimethyl-2-[[(6-oxo-1H-pyrimidin-4-yl)amino]methyl]pentanoic acid (CID 136858003) is 4,4-dimethyl-2-[[(6-oxo-1H-pyrimidin-4-yl)amino]methyl]pentanoic acid.
What is the SMILES notation for 4,4-dimethyl-2-[[(6-oxo-1H-pyrimidin-4-yl)amino]methyl]pentanoic acid?
The canonical SMILES for 4,4-dimethyl-2-[[(6-oxo-1H-pyrimidin-4-yl)amino]methyl]pentanoic acid is CC(C)(C)CC(CNc1cc(=O)[nH]cn1)C(=O)O.
What is the InChIKey of 4,4-dimethyl-2-[[(6-oxo-1H-pyrimidin-4-yl)amino]methyl]pentanoic acid?
The InChIKey is DWCDUVQBNOYZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-12(2,3)5-8(11(17)18)6-13-9-4-10(16)15-7-14-9/h4,7-8H,5-6H2,1-3H3,(H,17,18)(H2,13,14,15,16).
What are the key properties of 4,4-dimethyl-2-[[(6-oxo-1H-pyrimidin-4-yl)amino]methyl]pentanoic acid?
4,4-dimethyl-2-[[(6-oxo-1H-pyrimidin-4-yl)amino]methyl]pentanoic acid has a molecular weight of 253.30 g/mol, XLogP of 1.32, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-[[(6-oxo-1H-pyrimidin-4-yl)amino]methyl]pentanoic acid is sourced from PubChem (CID 136858003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).