2-[(5R)-3-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]-2,5-dihydro-1,2-oxazol-5-yl]acetic acid

C12H20N4O3 — CID 67621529

IUPAC2-[(5R)-3-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]-2,5-dihydro-1,2-oxazol-5-yl]acetic acid
SMILESO=C(O)C[C@@H]1C=C(CCCNC2=NCCCN2)NO1
InChIInChI=1S/C12H20N4O3/c17-11(18)8-10-7-9(16-19-10)3-1-4-13-12-14-5-2-6-15-12/h7,10,16H,1-6,8H2,(H,17,18)(H2,13,14,15)/t10-/m0/s1
InChIKeySOLRTYIZTIDQBM-JTQLQIEISA-N
MW268.32 g/mol
LogP-0.03
Rot. Bonds6

About 2-[(5R)-3-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]-2,5-dihydro-1,2-oxazol-5-yl]acetic acid

2-[(5R)-3-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]-2,5-dihydro-1,2-oxazol-5-yl]acetic acid (PubChem CID 67621529) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is 2-[(5R)-3-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]-2,5-dihydro-1,2-oxazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(5R)-3-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]-2,5-dihydro-1,2-oxazol-5-yl]acetic acid
PubChem CID67621529
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Name2-[(5R)-3-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]-2,5-dihydro-1,2-oxazol-5-yl]acetic acid
SMILESO=C(O)C[C@@H]1C=C(CCCNC2=NCCCN2)NO1
InChIInChI=1S/C12H20N4O3/c17-11(18)8-10-7-9(16-19-10)3-1-4-13-12-14-5-2-6-15-12/h7,10,16H,1-6,8H2,(H,17,18)(H2,13,14,15)/t10-/m0/s1
InChIKeySOLRTYIZTIDQBM-JTQLQIEISA-N
XLogP-0.03
TPSA94.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 5-0.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 2-[(5R)-3-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]-2,5-dihydro-1,2-oxazol-5-yl]acetic acid?
The IUPAC name of 2-[(5R)-3-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]-2,5-dihydro-1,2-oxazol-5-yl]acetic acid (CID 67621529) is 2-[(5R)-3-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]-2,5-dihydro-1,2-oxazol-5-yl]acetic acid.
What is the SMILES notation for 2-[(5R)-3-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]-2,5-dihydro-1,2-oxazol-5-yl]acetic acid?
The canonical SMILES for 2-[(5R)-3-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]-2,5-dihydro-1,2-oxazol-5-yl]acetic acid is O=C(O)C[C@@H]1C=C(CCCNC2=NCCCN2)NO1.
What is the InChIKey of 2-[(5R)-3-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]-2,5-dihydro-1,2-oxazol-5-yl]acetic acid?
The InChIKey is SOLRTYIZTIDQBM-JTQLQIEISA-N. The full InChI is InChI=1S/C12H20N4O3/c17-11(18)8-10-7-9(16-19-10)3-1-4-13-12-14-5-2-6-15-12/h7,10,16H,1-6,8H2,(H,17,18)(H2,13,14,15)/t10-/m0/s1.
What are the key properties of 2-[(5R)-3-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]-2,5-dihydro-1,2-oxazol-5-yl]acetic acid?
2-[(5R)-3-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]-2,5-dihydro-1,2-oxazol-5-yl]acetic acid has a molecular weight of 268.32 g/mol, XLogP of -0.03, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R)-3-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]-2,5-dihydro-1,2-oxazol-5-yl]acetic acid is sourced from PubChem (CID 67621529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).