4,4-dimethyl-2-[[(4-methyl-6-propan-2-ylpyrimidin-2-yl)amino]methyl]pentanoic acid

C16H27N3O2 — CID 107475049

IUPAC4,4-dimethyl-2-[[(4-methyl-6-propan-2-ylpyrimidin-2-yl)amino]methyl]pentanoic acid
SMILESCc1cc(C(C)C)nc(NCC(CC(C)(C)C)C(=O)O)n1
InChIInChI=1S/C16H27N3O2/c1-10(2)13-7-11(3)18-15(19-13)17-9-12(14(20)21)8-16(4,5)6/h7,10,12H,8-9H2,1-6H3,(H,20,21)(H,17,18,19)
InChIKeyJWAKIJMSYWANKA-UHFFFAOYSA-N
MW293.41 g/mol
LogP3.46
Rot. Bonds6

About 4,4-dimethyl-2-[[(4-methyl-6-propan-2-ylpyrimidin-2-yl)amino]methyl]pentanoic acid

4,4-dimethyl-2-[[(4-methyl-6-propan-2-ylpyrimidin-2-yl)amino]methyl]pentanoic acid (PubChem CID 107475049) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is 4,4-dimethyl-2-[[(4-methyl-6-propan-2-ylpyrimidin-2-yl)amino]methyl]pentanoic acid.

Molecular Properties

Compound Name4,4-dimethyl-2-[[(4-methyl-6-propan-2-ylpyrimidin-2-yl)amino]methyl]pentanoic acid
PubChem CID107475049
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Name4,4-dimethyl-2-[[(4-methyl-6-propan-2-ylpyrimidin-2-yl)amino]methyl]pentanoic acid
SMILESCc1cc(C(C)C)nc(NCC(CC(C)(C)C)C(=O)O)n1
InChIInChI=1S/C16H27N3O2/c1-10(2)13-7-11(3)18-15(19-13)17-9-12(14(20)21)8-16(4,5)6/h7,10,12H,8-9H2,1-6H3,(H,20,21)(H,17,18,19)
InChIKeyJWAKIJMSYWANKA-UHFFFAOYSA-N
XLogP3.46
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4,4-dimethyl-2-[[(4-methyl-6-propan-2-ylpyrimidin-2-yl)amino]methyl]pentanoic acid with MolForge

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Related Compounds

2-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]butanoic acid
CID 65226929
N-(2,2-dimethoxyethyl)-4-methyl-6-propan-2-ylpyrimidin-2-amine
CID 107390199
N-(2-chloro-4,4-dimethylpentyl)-4,6-dimethylpyrimidin-2-amine
CID 107156052
3-[(4,6-dimethylpyrimidin-2-yl)amino]-2-methoxypropanoic acid
CID 106108618
1-[(4,6-dimethylpyrimidin-2-yl)amino]propan-2-ol
CID 43395852
3-[(4,6-dimethylpyrimidin-2-yl)amino]-2-phenylpropanoic acid
CID 62876566
2-[[(4-methyl-6-propan-2-yloxypyrimidin-2-yl)amino]methyl]pentanoic acid
CID 115973104
4,6-dimethyl-N-(2,3,3-trimethylbutyl)pyrimidin-2-amine
CID 78966867
2,2-dimethyl-N-(4-methyl-6-propan-2-ylpyrimidin-2-yl)pentane-1,5-diamine
CID 106142913
4,4-dimethyl-2-[[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]pentanoic acid
CID 136932111
3-[(4,6-dimethylpyrimidin-2-yl)amino]-2-methylpropan-1-ol
CID 61362808
2,2-dimethyl-3-(4-methyl-6-propan-2-ylpyrimidin-2-yl)propanoic acid
CID 116894263

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-[[(4-methyl-6-propan-2-ylpyrimidin-2-yl)amino]methyl]pentanoic acid?
The IUPAC name of 4,4-dimethyl-2-[[(4-methyl-6-propan-2-ylpyrimidin-2-yl)amino]methyl]pentanoic acid (CID 107475049) is 4,4-dimethyl-2-[[(4-methyl-6-propan-2-ylpyrimidin-2-yl)amino]methyl]pentanoic acid.
What is the SMILES notation for 4,4-dimethyl-2-[[(4-methyl-6-propan-2-ylpyrimidin-2-yl)amino]methyl]pentanoic acid?
The canonical SMILES for 4,4-dimethyl-2-[[(4-methyl-6-propan-2-ylpyrimidin-2-yl)amino]methyl]pentanoic acid is Cc1cc(C(C)C)nc(NCC(CC(C)(C)C)C(=O)O)n1.
What is the InChIKey of 4,4-dimethyl-2-[[(4-methyl-6-propan-2-ylpyrimidin-2-yl)amino]methyl]pentanoic acid?
The InChIKey is JWAKIJMSYWANKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-10(2)13-7-11(3)18-15(19-13)17-9-12(14(20)21)8-16(4,5)6/h7,10,12H,8-9H2,1-6H3,(H,20,21)(H,17,18,19).
What are the key properties of 4,4-dimethyl-2-[[(4-methyl-6-propan-2-ylpyrimidin-2-yl)amino]methyl]pentanoic acid?
4,4-dimethyl-2-[[(4-methyl-6-propan-2-ylpyrimidin-2-yl)amino]methyl]pentanoic acid has a molecular weight of 293.41 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-[[(4-methyl-6-propan-2-ylpyrimidin-2-yl)amino]methyl]pentanoic acid is sourced from PubChem (CID 107475049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).