4-methyl-2-(3-methylbutan-2-ylamino)pyrimidine-5-carboxylic acid

C11H17N3O2 — CID 83181728

IUPAC4-methyl-2-(3-methylbutan-2-ylamino)pyrimidine-5-carboxylic acid
SMILESCc1nc(NC(C)C(C)C)ncc1C(=O)O
InChIInChI=1S/C11H17N3O2/c1-6(2)7(3)13-11-12-5-9(10(15)16)8(4)14-11/h5-7H,1-4H3,(H,15,16)(H,12,13,14)
InChIKeyIIHRVBBQUYHMLX-UHFFFAOYSA-N
MW223.28 g/mol
LogP1.94
Rot. Bonds4

About 4-methyl-2-(3-methylbutan-2-ylamino)pyrimidine-5-carboxylic acid

4-methyl-2-(3-methylbutan-2-ylamino)pyrimidine-5-carboxylic acid (PubChem CID 83181728) has the molecular formula C11H17N3O2 and a molecular weight of 223.28 g/mol. Its IUPAC name is 4-methyl-2-(3-methylbutan-2-ylamino)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-(3-methylbutan-2-ylamino)pyrimidine-5-carboxylic acid
PubChem CID83181728
Molecular FormulaC11H17N3O2
Molecular Weight223.28 g/mol
Exact Mass223.13
IUPAC Name4-methyl-2-(3-methylbutan-2-ylamino)pyrimidine-5-carboxylic acid
SMILESCc1nc(NC(C)C(C)C)ncc1C(=O)O
InChIInChI=1S/C11H17N3O2/c1-6(2)7(3)13-11-12-5-9(10(15)16)8(4)14-11/h5-7H,1-4H3,(H,15,16)(H,12,13,14)
InChIKeyIIHRVBBQUYHMLX-UHFFFAOYSA-N
XLogP1.94
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(3-methylbutan-2-ylamino)pyrimidine-5-carboxylic acid?
The IUPAC name of 4-methyl-2-(3-methylbutan-2-ylamino)pyrimidine-5-carboxylic acid (CID 83181728) is 4-methyl-2-(3-methylbutan-2-ylamino)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-methyl-2-(3-methylbutan-2-ylamino)pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-methyl-2-(3-methylbutan-2-ylamino)pyrimidine-5-carboxylic acid is Cc1nc(NC(C)C(C)C)ncc1C(=O)O.
What is the InChIKey of 4-methyl-2-(3-methylbutan-2-ylamino)pyrimidine-5-carboxylic acid?
The InChIKey is IIHRVBBQUYHMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2/c1-6(2)7(3)13-11-12-5-9(10(15)16)8(4)14-11/h5-7H,1-4H3,(H,15,16)(H,12,13,14).
What are the key properties of 4-methyl-2-(3-methylbutan-2-ylamino)pyrimidine-5-carboxylic acid?
4-methyl-2-(3-methylbutan-2-ylamino)pyrimidine-5-carboxylic acid has a molecular weight of 223.28 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(3-methylbutan-2-ylamino)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 83181728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).