4-[propan-2-yl(pyrimidin-5-ylcarbamoyl)amino]butanoic acid

C12H18N4O3 — CID 107589173

IUPAC4-[propan-2-yl(pyrimidin-5-ylcarbamoyl)amino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)C(=O)Nc1cncnc1
InChIInChI=1S/C12H18N4O3/c1-9(2)16(5-3-4-11(17)18)12(19)15-10-6-13-8-14-7-10/h6-9H,3-5H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyNBOZHRIKEMNXPY-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.58
Rot. Bonds6

About 4-[propan-2-yl(pyrimidin-5-ylcarbamoyl)amino]butanoic acid

4-[propan-2-yl(pyrimidin-5-ylcarbamoyl)amino]butanoic acid (PubChem CID 107589173) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is 4-[propan-2-yl(pyrimidin-5-ylcarbamoyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[propan-2-yl(pyrimidin-5-ylcarbamoyl)amino]butanoic acid
PubChem CID107589173
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Name4-[propan-2-yl(pyrimidin-5-ylcarbamoyl)amino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)C(=O)Nc1cncnc1
InChIInChI=1S/C12H18N4O3/c1-9(2)16(5-3-4-11(17)18)12(19)15-10-6-13-8-14-7-10/h6-9H,3-5H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyNBOZHRIKEMNXPY-UHFFFAOYSA-N
XLogP1.58
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[propan-2-yl(pyrimidin-5-ylcarbamoyl)amino]butanoic acid?
The IUPAC name of 4-[propan-2-yl(pyrimidin-5-ylcarbamoyl)amino]butanoic acid (CID 107589173) is 4-[propan-2-yl(pyrimidin-5-ylcarbamoyl)amino]butanoic acid.
What is the SMILES notation for 4-[propan-2-yl(pyrimidin-5-ylcarbamoyl)amino]butanoic acid?
The canonical SMILES for 4-[propan-2-yl(pyrimidin-5-ylcarbamoyl)amino]butanoic acid is CC(C)N(CCCC(=O)O)C(=O)Nc1cncnc1.
What is the InChIKey of 4-[propan-2-yl(pyrimidin-5-ylcarbamoyl)amino]butanoic acid?
The InChIKey is NBOZHRIKEMNXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c1-9(2)16(5-3-4-11(17)18)12(19)15-10-6-13-8-14-7-10/h6-9H,3-5H2,1-2H3,(H,15,19)(H,17,18).
What are the key properties of 4-[propan-2-yl(pyrimidin-5-ylcarbamoyl)amino]butanoic acid?
4-[propan-2-yl(pyrimidin-5-ylcarbamoyl)amino]butanoic acid has a molecular weight of 266.30 g/mol, XLogP of 1.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[propan-2-yl(pyrimidin-5-ylcarbamoyl)amino]butanoic acid is sourced from PubChem (CID 107589173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).