4-[2-amino-4-[(1Z)-1-hydroxybuta-1,3-dienyl]pyrimidin-5-yl]-1-benzylpyridin-2-one

C20H18N4O2 — CID 142237204

IUPAC4-[2-amino-4-[(1Z)-1-hydroxybuta-1,3-dienyl]pyrimidin-5-yl]-1-benzylpyridin-2-one
SMILESC=C/C=C(\O)c1nc(N)ncc1-c1ccn(Cc2ccccc2)c(=O)c1
InChIInChI=1S/C20H18N4O2/c1-2-6-17(25)19-16(12-22-20(21)23-19)15-9-10-24(18(26)11-15)13-14-7-4-3-5-8-14/h2-12,25H,1,13H2,(H2,21,22,23)/b17-6-
InChIKeyLUIQBZNZCKXAMC-FMQZQXMHSA-N
MW346.39 g/mol
LogP3.02
Rot. Bonds5

About 4-[2-amino-4-[(1Z)-1-hydroxybuta-1,3-dienyl]pyrimidin-5-yl]-1-benzylpyridin-2-one

4-[2-amino-4-[(1Z)-1-hydroxybuta-1,3-dienyl]pyrimidin-5-yl]-1-benzylpyridin-2-one (PubChem CID 142237204) has the molecular formula C20H18N4O2 and a molecular weight of 346.39 g/mol. Its IUPAC name is 4-[2-amino-4-[(1Z)-1-hydroxybuta-1,3-dienyl]pyrimidin-5-yl]-1-benzylpyridin-2-one.

Molecular Properties

Compound Name4-[2-amino-4-[(1Z)-1-hydroxybuta-1,3-dienyl]pyrimidin-5-yl]-1-benzylpyridin-2-one
PubChem CID142237204
Molecular FormulaC20H18N4O2
Molecular Weight346.39 g/mol
Exact Mass346.14
IUPAC Name4-[2-amino-4-[(1Z)-1-hydroxybuta-1,3-dienyl]pyrimidin-5-yl]-1-benzylpyridin-2-one
SMILESC=C/C=C(\O)c1nc(N)ncc1-c1ccn(Cc2ccccc2)c(=O)c1
InChIInChI=1S/C20H18N4O2/c1-2-6-17(25)19-16(12-22-20(21)23-19)15-9-10-24(18(26)11-15)13-14-7-4-3-5-8-14/h2-12,25H,1,13H2,(H2,21,22,23)/b17-6-
InChIKeyLUIQBZNZCKXAMC-FMQZQXMHSA-N
XLogP3.02
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-4-[(1Z)-1-hydroxybuta-1,3-dienyl]pyrimidin-5-yl]-1-benzylpyridin-2-one?
The IUPAC name of 4-[2-amino-4-[(1Z)-1-hydroxybuta-1,3-dienyl]pyrimidin-5-yl]-1-benzylpyridin-2-one (CID 142237204) is 4-[2-amino-4-[(1Z)-1-hydroxybuta-1,3-dienyl]pyrimidin-5-yl]-1-benzylpyridin-2-one.
What is the SMILES notation for 4-[2-amino-4-[(1Z)-1-hydroxybuta-1,3-dienyl]pyrimidin-5-yl]-1-benzylpyridin-2-one?
The canonical SMILES for 4-[2-amino-4-[(1Z)-1-hydroxybuta-1,3-dienyl]pyrimidin-5-yl]-1-benzylpyridin-2-one is C=C/C=C(\O)c1nc(N)ncc1-c1ccn(Cc2ccccc2)c(=O)c1.
What is the InChIKey of 4-[2-amino-4-[(1Z)-1-hydroxybuta-1,3-dienyl]pyrimidin-5-yl]-1-benzylpyridin-2-one?
The InChIKey is LUIQBZNZCKXAMC-FMQZQXMHSA-N. The full InChI is InChI=1S/C20H18N4O2/c1-2-6-17(25)19-16(12-22-20(21)23-19)15-9-10-24(18(26)11-15)13-14-7-4-3-5-8-14/h2-12,25H,1,13H2,(H2,21,22,23)/b17-6-.
What are the key properties of 4-[2-amino-4-[(1Z)-1-hydroxybuta-1,3-dienyl]pyrimidin-5-yl]-1-benzylpyridin-2-one?
4-[2-amino-4-[(1Z)-1-hydroxybuta-1,3-dienyl]pyrimidin-5-yl]-1-benzylpyridin-2-one has a molecular weight of 346.39 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-4-[(1Z)-1-hydroxybuta-1,3-dienyl]pyrimidin-5-yl]-1-benzylpyridin-2-one is sourced from PubChem (CID 142237204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).