4-methyl-1-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid

C16H25N3O2 — CID 61290121

IUPAC4-methyl-1-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid
SMILESCc1cc(NC2(C(=O)O)CCC(C)CC2)nc(C(C)C)n1
InChIInChI=1S/C16H25N3O2/c1-10(2)14-17-12(4)9-13(18-14)19-16(15(20)21)7-5-11(3)6-8-16/h9-11H,5-8H2,1-4H3,(H,20,21)(H,17,18,19)
InChIKeyVPLRFRDGRCVPMH-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.35
Rot. Bonds4

About 4-methyl-1-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid

4-methyl-1-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid (PubChem CID 61290121) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is 4-methyl-1-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid
PubChem CID61290121
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Name4-methyl-1-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid
SMILESCc1cc(NC2(C(=O)O)CCC(C)CC2)nc(C(C)C)n1
InChIInChI=1S/C16H25N3O2/c1-10(2)14-17-12(4)9-13(18-14)19-16(15(20)21)7-5-11(3)6-8-16/h9-11H,5-8H2,1-4H3,(H,20,21)(H,17,18,19)
InChIKeyVPLRFRDGRCVPMH-UHFFFAOYSA-N
XLogP3.35
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-methyl-1-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid (CID 61290121) is 4-methyl-1-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-methyl-1-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-methyl-1-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid is Cc1cc(NC2(C(=O)O)CCC(C)CC2)nc(C(C)C)n1.
What is the InChIKey of 4-methyl-1-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is VPLRFRDGRCVPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-10(2)14-17-12(4)9-13(18-14)19-16(15(20)21)7-5-11(3)6-8-16/h9-11H,5-8H2,1-4H3,(H,20,21)(H,17,18,19).
What are the key properties of 4-methyl-1-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid?
4-methyl-1-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 291.39 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 61290121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).