6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexanoic acid

C12H18N4O4 — CID 138741426

IUPAC6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexanoic acid
SMILESCc1cc(=O)[nH]c(NC(=O)NCCCCCC(=O)O)n1
InChIInChI=1S/C12H18N4O4/c1-8-7-9(17)15-11(14-8)16-12(20)13-6-4-2-3-5-10(18)19/h7H,2-6H2,1H3,(H,18,19)(H3,13,14,15,16,17,20)
InChIKeyBLUDKQURAPOYNY-UHFFFAOYSA-N
MW282.30 g/mol
LogP0.84
Rot. Bonds7

About 6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexanoic acid

6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexanoic acid (PubChem CID 138741426) has the molecular formula C12H18N4O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is 6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexanoic acid.

Molecular Properties

Compound Name6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexanoic acid
PubChem CID138741426
Molecular FormulaC12H18N4O4
Molecular Weight282.30 g/mol
Exact Mass282.13
IUPAC Name6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexanoic acid
SMILESCc1cc(=O)[nH]c(NC(=O)NCCCCCC(=O)O)n1
InChIInChI=1S/C12H18N4O4/c1-8-7-9(17)15-11(14-8)16-12(20)13-6-4-2-3-5-10(18)19/h7H,2-6H2,1H3,(H,18,19)(H3,13,14,15,16,17,20)
InChIKeyBLUDKQURAPOYNY-UHFFFAOYSA-N
XLogP0.84
TPSA124.18 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 50.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexanoic acid?
The IUPAC name of 6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexanoic acid (CID 138741426) is 6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexanoic acid.
What is the SMILES notation for 6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexanoic acid?
The canonical SMILES for 6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexanoic acid is Cc1cc(=O)[nH]c(NC(=O)NCCCCCC(=O)O)n1.
What is the InChIKey of 6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexanoic acid?
The InChIKey is BLUDKQURAPOYNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O4/c1-8-7-9(17)15-11(14-8)16-12(20)13-6-4-2-3-5-10(18)19/h7H,2-6H2,1H3,(H,18,19)(H3,13,14,15,16,17,20).
What are the key properties of 6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexanoic acid?
6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexanoic acid has a molecular weight of 282.30 g/mol, XLogP of 0.84, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexanoic acid is sourced from PubChem (CID 138741426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).