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

C13H21N3O3 — CID 136932111

IUPAC4,4-dimethyl-2-[[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]pentanoic acid
SMILESCc1nc(NCC(CC(C)(C)C)C(=O)O)cc(=O)[nH]1
InChIInChI=1S/C13H21N3O3/c1-8-15-10(5-11(17)16-8)14-7-9(12(18)19)6-13(2,3)4/h5,9H,6-7H2,1-4H3,(H,18,19)(H2,14,15,16,17)
InChIKeyIHMMUFGRSFALSV-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.63
Rot. Bonds5

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

4,4-dimethyl-2-[[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]pentanoic acid (PubChem CID 136932111) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 4,4-dimethyl-2-[[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]pentanoic acid.

Molecular Properties

Compound Name4,4-dimethyl-2-[[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]pentanoic acid
PubChem CID136932111
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name4,4-dimethyl-2-[[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]pentanoic acid
SMILESCc1nc(NCC(CC(C)(C)C)C(=O)O)cc(=O)[nH]1
InChIInChI=1S/C13H21N3O3/c1-8-15-10(5-11(17)16-8)14-7-9(12(18)19)6-13(2,3)4/h5,9H,6-7H2,1-4H3,(H,18,19)(H2,14,15,16,17)
InChIKeyIHMMUFGRSFALSV-UHFFFAOYSA-N
XLogP1.63
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.63
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-[[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]pentanoic acid?
The IUPAC name of 4,4-dimethyl-2-[[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]pentanoic acid (CID 136932111) is 4,4-dimethyl-2-[[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]pentanoic acid.
What is the SMILES notation for 4,4-dimethyl-2-[[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]pentanoic acid?
The canonical SMILES for 4,4-dimethyl-2-[[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]pentanoic acid is Cc1nc(NCC(CC(C)(C)C)C(=O)O)cc(=O)[nH]1.
What is the InChIKey of 4,4-dimethyl-2-[[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]pentanoic acid?
The InChIKey is IHMMUFGRSFALSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-8-15-10(5-11(17)16-8)14-7-9(12(18)19)6-13(2,3)4/h5,9H,6-7H2,1-4H3,(H,18,19)(H2,14,15,16,17).
What are the key properties of 4,4-dimethyl-2-[[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]pentanoic acid?
4,4-dimethyl-2-[[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]pentanoic acid has a molecular weight of 267.33 g/mol, XLogP of 1.63, 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-[[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]pentanoic acid is sourced from PubChem (CID 136932111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).