2,6-bis(dimethylamino)pyrimidine-4-carboxylic acid;hydrate

C9H16N4O3 — CID 2735517

IUPAC2,6-bis(dimethylamino)pyrimidine-4-carboxylic acid;hydrate
SMILESCN(C)c1cc(C(=O)O)nc(N(C)C)n1.O
InChIInChI=1S/C9H14N4O2.H2O/c1-12(2)7-5-6(8(14)15)10-9(11-7)13(3)4;/h5H,1-4H3,(H,14,15);1H2
InChIKeyAGUZKYPFNAVYFD-UHFFFAOYSA-N
MW228.25 g/mol
LogP-0.52
Rot. Bonds3

About 2,6-bis(dimethylamino)pyrimidine-4-carboxylic acid;hydrate

2,6-bis(dimethylamino)pyrimidine-4-carboxylic acid;hydrate (PubChem CID 2735517) has the molecular formula C9H16N4O3 and a molecular weight of 228.25 g/mol. Its IUPAC name is 2,6-bis(dimethylamino)pyrimidine-4-carboxylic acid;hydrate.

Molecular Properties

Compound Name2,6-bis(dimethylamino)pyrimidine-4-carboxylic acid;hydrate
PubChem CID2735517
Molecular FormulaC9H16N4O3
Molecular Weight228.25 g/mol
Exact Mass228.12
IUPAC Name2,6-bis(dimethylamino)pyrimidine-4-carboxylic acid;hydrate
SMILESCN(C)c1cc(C(=O)O)nc(N(C)C)n1.O
InChIInChI=1S/C9H14N4O2.H2O/c1-12(2)7-5-6(8(14)15)10-9(11-7)13(3)4;/h5H,1-4H3,(H,14,15);1H2
InChIKeyAGUZKYPFNAVYFD-UHFFFAOYSA-N
XLogP-0.52
TPSA101.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 5-0.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis(dimethylamino)pyrimidine-4-carboxylic acid;hydrate?
The IUPAC name of 2,6-bis(dimethylamino)pyrimidine-4-carboxylic acid;hydrate (CID 2735517) is 2,6-bis(dimethylamino)pyrimidine-4-carboxylic acid;hydrate.
What is the SMILES notation for 2,6-bis(dimethylamino)pyrimidine-4-carboxylic acid;hydrate?
The canonical SMILES for 2,6-bis(dimethylamino)pyrimidine-4-carboxylic acid;hydrate is CN(C)c1cc(C(=O)O)nc(N(C)C)n1.O.
What is the InChIKey of 2,6-bis(dimethylamino)pyrimidine-4-carboxylic acid;hydrate?
The InChIKey is AGUZKYPFNAVYFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O2.H2O/c1-12(2)7-5-6(8(14)15)10-9(11-7)13(3)4;/h5H,1-4H3,(H,14,15);1H2.
What are the key properties of 2,6-bis(dimethylamino)pyrimidine-4-carboxylic acid;hydrate?
2,6-bis(dimethylamino)pyrimidine-4-carboxylic acid;hydrate has a molecular weight of 228.25 g/mol, XLogP of -0.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(dimethylamino)pyrimidine-4-carboxylic acid;hydrate is sourced from PubChem (CID 2735517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).