5-acetyl-4-(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one

C22H23IN2O4 — CID 4570363

IUPAC5-acetyl-4-(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one
SMILESCOc1cc(C2NC(=O)NC(c3ccccc3)=C2C(C)=O)cc(I)c1OC(C)C
InChIInChI=1S/C22H23IN2O4/c1-12(2)29-21-16(23)10-15(11-17(21)28-4)20-18(13(3)26)19(24-22(27)25-20)14-8-6-5-7-9-14/h5-12,20H,1-4H3,(H2,24,25,27)
InChIKeyBBFFLKRRDMPVNO-UHFFFAOYSA-N
MW506.34 g/mol
LogP4.44
Rot. Bonds6

About 5-acetyl-4-(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one

5-acetyl-4-(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one (PubChem CID 4570363) has the molecular formula C22H23IN2O4 and a molecular weight of 506.34 g/mol. Its IUPAC name is 5-acetyl-4-(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one.

Molecular Properties

Compound Name5-acetyl-4-(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one
PubChem CID4570363
Molecular FormulaC22H23IN2O4
Molecular Weight506.34 g/mol
Exact Mass506.07
IUPAC Name5-acetyl-4-(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one
SMILESCOc1cc(C2NC(=O)NC(c3ccccc3)=C2C(C)=O)cc(I)c1OC(C)C
InChIInChI=1S/C22H23IN2O4/c1-12(2)29-21-16(23)10-15(11-17(21)28-4)20-18(13(3)26)19(24-22(27)25-20)14-8-6-5-7-9-14/h5-12,20H,1-4H3,(H2,24,25,27)
InChIKeyBBFFLKRRDMPVNO-UHFFFAOYSA-N
XLogP4.44
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.34
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(4R)-5-acetyl-4,6-diphenyl-3,4-dihydro-1H-pyrimidin-2-one
CID 7379197
propan-2-yl 4-(3,5-dimethoxy-4-propoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844730
2-[4-[(4S)-5-acetyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidin-4-yl]-2-methoxyphenoxy]acetate
CID 7126646
(4S)-5-acetyl-4-(2-chloro-4-hydroxy-3-iodo-5-methoxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one
CID 2237226
ethyl 4-(3,5-dichloro-4-propan-2-yloxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845271
methyl 4-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845437
propan-2-yl 4-(4-benzoyloxy-3-methoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846251
methyl 4-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844197
propan-2-yl 2-oxo-6-phenyl-4-(3-propan-2-yloxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110842840
methyl 4-(3,5-dichloro-4-methoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844082
propan-2-yl 4-(3-methoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110842654
(4S)-5-acetyl-4-(2-hydroxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one
CID 787064

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-4-(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one?
The IUPAC name of 5-acetyl-4-(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one (CID 4570363) is 5-acetyl-4-(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one.
What is the SMILES notation for 5-acetyl-4-(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one?
The canonical SMILES for 5-acetyl-4-(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one is COc1cc(C2NC(=O)NC(c3ccccc3)=C2C(C)=O)cc(I)c1OC(C)C.
What is the InChIKey of 5-acetyl-4-(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one?
The InChIKey is BBFFLKRRDMPVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23IN2O4/c1-12(2)29-21-16(23)10-15(11-17(21)28-4)20-18(13(3)26)19(24-22(27)25-20)14-8-6-5-7-9-14/h5-12,20H,1-4H3,(H2,24,25,27).
What are the key properties of 5-acetyl-4-(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one?
5-acetyl-4-(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one has a molecular weight of 506.34 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-4-(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one is sourced from PubChem (CID 4570363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).