4-[(5-methoxypyrimidin-2-yl)carbamoylamino]-4-methylpentanoic acid

C12H18N4O4 — CID 122092500

IUPAC4-[(5-methoxypyrimidin-2-yl)carbamoylamino]-4-methylpentanoic acid
SMILESCOc1cnc(NC(=O)NC(C)(C)CCC(=O)O)nc1
InChIInChI=1S/C12H18N4O4/c1-12(2,5-4-9(17)18)16-11(19)15-10-13-6-8(20-3)7-14-10/h6-7H,4-5H2,1-3H3,(H,17,18)(H2,13,14,15,16,19)
InChIKeyHZZDGAOJEABRBW-UHFFFAOYSA-N
MW282.30 g/mol
LogP1.25
Rot. Bonds6

About 4-[(5-methoxypyrimidin-2-yl)carbamoylamino]-4-methylpentanoic acid

4-[(5-methoxypyrimidin-2-yl)carbamoylamino]-4-methylpentanoic acid (PubChem CID 122092500) has the molecular formula C12H18N4O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is 4-[(5-methoxypyrimidin-2-yl)carbamoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[(5-methoxypyrimidin-2-yl)carbamoylamino]-4-methylpentanoic acid
PubChem CID122092500
Molecular FormulaC12H18N4O4
Molecular Weight282.30 g/mol
Exact Mass282.13
IUPAC Name4-[(5-methoxypyrimidin-2-yl)carbamoylamino]-4-methylpentanoic acid
SMILESCOc1cnc(NC(=O)NC(C)(C)CCC(=O)O)nc1
InChIInChI=1S/C12H18N4O4/c1-12(2,5-4-9(17)18)16-11(19)15-10-13-6-8(20-3)7-14-10/h6-7H,4-5H2,1-3H3,(H,17,18)(H2,13,14,15,16,19)
InChIKeyHZZDGAOJEABRBW-UHFFFAOYSA-N
XLogP1.25
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-methoxypyrimidin-2-yl)carbamoylamino]-4-methylpentanoic acid?
The IUPAC name of 4-[(5-methoxypyrimidin-2-yl)carbamoylamino]-4-methylpentanoic acid (CID 122092500) is 4-[(5-methoxypyrimidin-2-yl)carbamoylamino]-4-methylpentanoic acid.
What is the SMILES notation for 4-[(5-methoxypyrimidin-2-yl)carbamoylamino]-4-methylpentanoic acid?
The canonical SMILES for 4-[(5-methoxypyrimidin-2-yl)carbamoylamino]-4-methylpentanoic acid is COc1cnc(NC(=O)NC(C)(C)CCC(=O)O)nc1.
What is the InChIKey of 4-[(5-methoxypyrimidin-2-yl)carbamoylamino]-4-methylpentanoic acid?
The InChIKey is HZZDGAOJEABRBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O4/c1-12(2,5-4-9(17)18)16-11(19)15-10-13-6-8(20-3)7-14-10/h6-7H,4-5H2,1-3H3,(H,17,18)(H2,13,14,15,16,19).
What are the key properties of 4-[(5-methoxypyrimidin-2-yl)carbamoylamino]-4-methylpentanoic acid?
4-[(5-methoxypyrimidin-2-yl)carbamoylamino]-4-methylpentanoic acid has a molecular weight of 282.30 g/mol, XLogP of 1.25, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methoxypyrimidin-2-yl)carbamoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 122092500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).