5-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]-3,3-dimethyl-5-oxopentanoic acid

C12H18N4O3 — CID 114386986

IUPAC5-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]-3,3-dimethyl-5-oxopentanoic acid
SMILESCc1nnc(NC(=O)CC(C)(C)CC(=O)O)nc1C
InChIInChI=1S/C12H18N4O3/c1-7-8(2)15-16-11(13-7)14-9(17)5-12(3,4)6-10(18)19/h5-6H2,1-4H3,(H,18,19)(H,13,14,16,17)
InChIKeyFKSRNXJFADGWGC-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.32
Rot. Bonds5

About 5-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]-3,3-dimethyl-5-oxopentanoic acid

5-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 114386986) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is 5-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]-3,3-dimethyl-5-oxopentanoic acid
PubChem CID114386986
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Name5-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]-3,3-dimethyl-5-oxopentanoic acid
SMILESCc1nnc(NC(=O)CC(C)(C)CC(=O)O)nc1C
InChIInChI=1S/C12H18N4O3/c1-7-8(2)15-16-11(13-7)14-9(17)5-12(3,4)6-10(18)19/h5-6H2,1-4H3,(H,18,19)(H,13,14,16,17)
InChIKeyFKSRNXJFADGWGC-UHFFFAOYSA-N
XLogP1.32
TPSA105.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]-3,3-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]-3,3-dimethyl-5-oxopentanoic acid (CID 114386986) is 5-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]-3,3-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]-3,3-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]-3,3-dimethyl-5-oxopentanoic acid is Cc1nnc(NC(=O)CC(C)(C)CC(=O)O)nc1C.
What is the InChIKey of 5-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]-3,3-dimethyl-5-oxopentanoic acid?
The InChIKey is FKSRNXJFADGWGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c1-7-8(2)15-16-11(13-7)14-9(17)5-12(3,4)6-10(18)19/h5-6H2,1-4H3,(H,18,19)(H,13,14,16,17).
What are the key properties of 5-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]-3,3-dimethyl-5-oxopentanoic acid?
5-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 266.30 g/mol, XLogP of 1.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 114386986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).