2-anilino-N-[3-(4,5-dihydroxyimidazol-1-yl)propyl]-5-hydroxypyrimidine-4-carboxamide

C17H18N6O4 — CID 143493353

IUPAC2-anilino-N-[3-(4,5-dihydroxyimidazol-1-yl)propyl]-5-hydroxypyrimidine-4-carboxamide
SMILESO=C(NCCCn1cnc(O)c1O)c1nc(Nc2ccccc2)ncc1O
InChIInChI=1S/C17H18N6O4/c24-12-9-19-17(21-11-5-2-1-3-6-11)22-13(12)14(25)18-7-4-8-23-10-20-15(26)16(23)27/h1-3,5-6,9-10,24,26-27H,4,7-8H2,(H,18,25)(H,19,21,22)
InChIKeyXGKDUXKPFCTRBJ-UHFFFAOYSA-N
MW370.37 g/mol
LogP1.35
Rot. Bonds7

About 2-anilino-N-[3-(4,5-dihydroxyimidazol-1-yl)propyl]-5-hydroxypyrimidine-4-carboxamide

2-anilino-N-[3-(4,5-dihydroxyimidazol-1-yl)propyl]-5-hydroxypyrimidine-4-carboxamide (PubChem CID 143493353) has the molecular formula C17H18N6O4 and a molecular weight of 370.37 g/mol. Its IUPAC name is 2-anilino-N-[3-(4,5-dihydroxyimidazol-1-yl)propyl]-5-hydroxypyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-anilino-N-[3-(4,5-dihydroxyimidazol-1-yl)propyl]-5-hydroxypyrimidine-4-carboxamide
PubChem CID143493353
Molecular FormulaC17H18N6O4
Molecular Weight370.37 g/mol
Exact Mass370.14
IUPAC Name2-anilino-N-[3-(4,5-dihydroxyimidazol-1-yl)propyl]-5-hydroxypyrimidine-4-carboxamide
SMILESO=C(NCCCn1cnc(O)c1O)c1nc(Nc2ccccc2)ncc1O
InChIInChI=1S/C17H18N6O4/c24-12-9-19-17(21-11-5-2-1-3-6-11)22-13(12)14(25)18-7-4-8-23-10-20-15(26)16(23)27/h1-3,5-6,9-10,24,26-27H,4,7-8H2,(H,18,25)(H,19,21,22)
InChIKeyXGKDUXKPFCTRBJ-UHFFFAOYSA-N
XLogP1.35
TPSA145.42 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.37
LogP ≤ 51.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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-anilino-N-[3-(4,5-dihydroxyimidazol-1-yl)propyl]-5-hydroxypyrimidine-4-carboxamide?
The IUPAC name of 2-anilino-N-[3-(4,5-dihydroxyimidazol-1-yl)propyl]-5-hydroxypyrimidine-4-carboxamide (CID 143493353) is 2-anilino-N-[3-(4,5-dihydroxyimidazol-1-yl)propyl]-5-hydroxypyrimidine-4-carboxamide.
What is the SMILES notation for 2-anilino-N-[3-(4,5-dihydroxyimidazol-1-yl)propyl]-5-hydroxypyrimidine-4-carboxamide?
The canonical SMILES for 2-anilino-N-[3-(4,5-dihydroxyimidazol-1-yl)propyl]-5-hydroxypyrimidine-4-carboxamide is O=C(NCCCn1cnc(O)c1O)c1nc(Nc2ccccc2)ncc1O.
What is the InChIKey of 2-anilino-N-[3-(4,5-dihydroxyimidazol-1-yl)propyl]-5-hydroxypyrimidine-4-carboxamide?
The InChIKey is XGKDUXKPFCTRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O4/c24-12-9-19-17(21-11-5-2-1-3-6-11)22-13(12)14(25)18-7-4-8-23-10-20-15(26)16(23)27/h1-3,5-6,9-10,24,26-27H,4,7-8H2,(H,18,25)(H,19,21,22).
What are the key properties of 2-anilino-N-[3-(4,5-dihydroxyimidazol-1-yl)propyl]-5-hydroxypyrimidine-4-carboxamide?
2-anilino-N-[3-(4,5-dihydroxyimidazol-1-yl)propyl]-5-hydroxypyrimidine-4-carboxamide has a molecular weight of 370.37 g/mol, XLogP of 1.35, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-N-[3-(4,5-dihydroxyimidazol-1-yl)propyl]-5-hydroxypyrimidine-4-carboxamide is sourced from PubChem (CID 143493353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).