4-[(5-methoxypyrimidin-4-yl)carbamoylamino]butanoic acid

C10H14N4O4 — CID 122093649

IUPAC4-[(5-methoxypyrimidin-4-yl)carbamoylamino]butanoic acid
SMILESCOc1cncnc1NC(=O)NCCCC(=O)O
InChIInChI=1S/C10H14N4O4/c1-18-7-5-11-6-13-9(7)14-10(17)12-4-2-3-8(15)16/h5-6H,2-4H2,1H3,(H,15,16)(H2,11,12,13,14,17)
InChIKeyDQPRXQRNZSBKEZ-UHFFFAOYSA-N
MW254.25 g/mol
LogP0.47
Rot. Bonds6

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

4-[(5-methoxypyrimidin-4-yl)carbamoylamino]butanoic acid (PubChem CID 122093649) has the molecular formula C10H14N4O4 and a molecular weight of 254.25 g/mol. Its IUPAC name is 4-[(5-methoxypyrimidin-4-yl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[(5-methoxypyrimidin-4-yl)carbamoylamino]butanoic acid
PubChem CID122093649
Molecular FormulaC10H14N4O4
Molecular Weight254.25 g/mol
Exact Mass254.10
IUPAC Name4-[(5-methoxypyrimidin-4-yl)carbamoylamino]butanoic acid
SMILESCOc1cncnc1NC(=O)NCCCC(=O)O
InChIInChI=1S/C10H14N4O4/c1-18-7-5-11-6-13-9(7)14-10(17)12-4-2-3-8(15)16/h5-6H,2-4H2,1H3,(H,15,16)(H2,11,12,13,14,17)
InChIKeyDQPRXQRNZSBKEZ-UHFFFAOYSA-N
XLogP0.47
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 4-[(5-methoxypyrimidin-4-yl)carbamoylamino]butanoic acid?
The IUPAC name of 4-[(5-methoxypyrimidin-4-yl)carbamoylamino]butanoic acid (CID 122093649) is 4-[(5-methoxypyrimidin-4-yl)carbamoylamino]butanoic acid.
What is the SMILES notation for 4-[(5-methoxypyrimidin-4-yl)carbamoylamino]butanoic acid?
The canonical SMILES for 4-[(5-methoxypyrimidin-4-yl)carbamoylamino]butanoic acid is COc1cncnc1NC(=O)NCCCC(=O)O.
What is the InChIKey of 4-[(5-methoxypyrimidin-4-yl)carbamoylamino]butanoic acid?
The InChIKey is DQPRXQRNZSBKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O4/c1-18-7-5-11-6-13-9(7)14-10(17)12-4-2-3-8(15)16/h5-6H,2-4H2,1H3,(H,15,16)(H2,11,12,13,14,17).
What are the key properties of 4-[(5-methoxypyrimidin-4-yl)carbamoylamino]butanoic acid?
4-[(5-methoxypyrimidin-4-yl)carbamoylamino]butanoic acid has a molecular weight of 254.25 g/mol, XLogP of 0.47, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methoxypyrimidin-4-yl)carbamoylamino]butanoic acid is sourced from PubChem (CID 122093649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).