1,2,3,4-tetrahydropyrimidine-2-carboxylic acid;hydrate

C5H10N2O3 — CID 68870094

IUPAC1,2,3,4-tetrahydropyrimidine-2-carboxylic acid;hydrate
SMILESO.O=C(O)C1NC=CCN1
InChIInChI=1S/C5H8N2O2.H2O/c8-5(9)4-6-2-1-3-7-4;/h1-2,4,6-7H,3H2,(H,8,9);1H2
InChIKeyXMVHRNZOOCKOCA-UHFFFAOYSA-N
MW146.15 g/mol
LogP-1.72
Rot. Bonds1

About 1,2,3,4-tetrahydropyrimidine-2-carboxylic acid;hydrate

1,2,3,4-tetrahydropyrimidine-2-carboxylic acid;hydrate (PubChem CID 68870094) has the molecular formula C5H10N2O3 and a molecular weight of 146.15 g/mol. Its IUPAC name is 1,2,3,4-tetrahydropyrimidine-2-carboxylic acid;hydrate.

Molecular Properties

Compound Name1,2,3,4-tetrahydropyrimidine-2-carboxylic acid;hydrate
PubChem CID68870094
Molecular FormulaC5H10N2O3
Molecular Weight146.15 g/mol
Exact Mass146.07
IUPAC Name1,2,3,4-tetrahydropyrimidine-2-carboxylic acid;hydrate
SMILESO.O=C(O)C1NC=CCN1
InChIInChI=1S/C5H8N2O2.H2O/c8-5(9)4-6-2-1-3-7-4;/h1-2,4,6-7H,3H2,(H,8,9);1H2
InChIKeyXMVHRNZOOCKOCA-UHFFFAOYSA-N
XLogP-1.72
TPSA92.86 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.15
LogP ≤ 5-1.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4-tetrahydropyrimidine-2-carboxylic acid;hydrate?
The IUPAC name of 1,2,3,4-tetrahydropyrimidine-2-carboxylic acid;hydrate (CID 68870094) is 1,2,3,4-tetrahydropyrimidine-2-carboxylic acid;hydrate.
What is the SMILES notation for 1,2,3,4-tetrahydropyrimidine-2-carboxylic acid;hydrate?
The canonical SMILES for 1,2,3,4-tetrahydropyrimidine-2-carboxylic acid;hydrate is O.O=C(O)C1NC=CCN1.
What is the InChIKey of 1,2,3,4-tetrahydropyrimidine-2-carboxylic acid;hydrate?
The InChIKey is XMVHRNZOOCKOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2O2.H2O/c8-5(9)4-6-2-1-3-7-4;/h1-2,4,6-7H,3H2,(H,8,9);1H2.
What are the key properties of 1,2,3,4-tetrahydropyrimidine-2-carboxylic acid;hydrate?
1,2,3,4-tetrahydropyrimidine-2-carboxylic acid;hydrate has a molecular weight of 146.15 g/mol, XLogP of -1.72, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4-tetrahydropyrimidine-2-carboxylic acid;hydrate is sourced from PubChem (CID 68870094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).