4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazine-2-carboxylic acid

C9H15N5O2 — CID 799661

IUPAC4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazine-2-carboxylic acid
SMILESCCNc1nc(NC(C)C)nc(C(=O)O)n1
InChIInChI=1S/C9H15N5O2/c1-4-10-8-12-6(7(15)16)13-9(14-8)11-5(2)3/h5H,4H2,1-3H3,(H,15,16)(H2,10,11,12,13,14)
InChIKeyVGVFODPTQGUVTN-UHFFFAOYSA-N
MW225.25 g/mol
LogP0.82
Rot. Bonds5

About 4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazine-2-carboxylic acid

4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazine-2-carboxylic acid (PubChem CID 799661) has the molecular formula C9H15N5O2 and a molecular weight of 225.25 g/mol. Its IUPAC name is 4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazine-2-carboxylic acid.

Molecular Properties

Compound Name4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazine-2-carboxylic acid
PubChem CID799661
Molecular FormulaC9H15N5O2
Molecular Weight225.25 g/mol
Exact Mass225.12
IUPAC Name4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazine-2-carboxylic acid
SMILESCCNc1nc(NC(C)C)nc(C(=O)O)n1
InChIInChI=1S/C9H15N5O2/c1-4-10-8-12-6(7(15)16)13-9(14-8)11-5(2)3/h5H,4H2,1-3H3,(H,15,16)(H2,10,11,12,13,14)
InChIKeyVGVFODPTQGUVTN-UHFFFAOYSA-N
XLogP0.82
TPSA100.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazine-2-carboxylic acid?
The IUPAC name of 4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazine-2-carboxylic acid (CID 799661) is 4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazine-2-carboxylic acid.
What is the SMILES notation for 4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazine-2-carboxylic acid?
The canonical SMILES for 4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazine-2-carboxylic acid is CCNc1nc(NC(C)C)nc(C(=O)O)n1.
What is the InChIKey of 4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazine-2-carboxylic acid?
The InChIKey is VGVFODPTQGUVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5O2/c1-4-10-8-12-6(7(15)16)13-9(14-8)11-5(2)3/h5H,4H2,1-3H3,(H,15,16)(H2,10,11,12,13,14).
What are the key properties of 4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazine-2-carboxylic acid?
4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazine-2-carboxylic acid has a molecular weight of 225.25 g/mol, XLogP of 0.82, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazine-2-carboxylic acid is sourced from PubChem (CID 799661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).