(4S)-5-acetyl-4-(2-chloro-4-hydroxy-3-iodo-5-methoxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one

C19H16ClIN2O4 — CID 2237226

IUPAC(4S)-5-acetyl-4-(2-chloro-4-hydroxy-3-iodo-5-methoxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one
SMILESCOc1cc([C@H]2NC(=O)NC(c3ccccc3)=C2C(C)=O)c(Cl)c(I)c1O
InChIInChI=1S/C19H16ClIN2O4/c1-9(24)13-16(10-6-4-3-5-7-10)22-19(26)23-17(13)11-8-12(27-2)18(25)15(21)14(11)20/h3-8,17,25H,1-2H3,(H2,22,23,26)/t17-/m1/s1
InChIKeyKWPFWLJJVGDPOB-QGZVFWFLSA-N
MW498.70 g/mol
LogP4.01
Rot. Bonds4

About (4S)-5-acetyl-4-(2-chloro-4-hydroxy-3-iodo-5-methoxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one

(4S)-5-acetyl-4-(2-chloro-4-hydroxy-3-iodo-5-methoxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one (PubChem CID 2237226) has the molecular formula C19H16ClIN2O4 and a molecular weight of 498.70 g/mol. Its IUPAC name is (4S)-5-acetyl-4-(2-chloro-4-hydroxy-3-iodo-5-methoxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one.

Molecular Properties

Compound Name(4S)-5-acetyl-4-(2-chloro-4-hydroxy-3-iodo-5-methoxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one
PubChem CID2237226
Molecular FormulaC19H16ClIN2O4
Molecular Weight498.70 g/mol
Exact Mass497.98
IUPAC Name(4S)-5-acetyl-4-(2-chloro-4-hydroxy-3-iodo-5-methoxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one
SMILESCOc1cc([C@H]2NC(=O)NC(c3ccccc3)=C2C(C)=O)c(Cl)c(I)c1O
InChIInChI=1S/C19H16ClIN2O4/c1-9(24)13-16(10-6-4-3-5-7-10)22-19(26)23-17(13)11-8-12(27-2)18(25)15(21)14(11)20/h3-8,17,25H,1-2H3,(H2,22,23,26)/t17-/m1/s1
InChIKeyKWPFWLJJVGDPOB-QGZVFWFLSA-N
XLogP4.01
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.70
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4S)-5-acetyl-4-(2-hydroxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one
CID 787064
2-[4-[(4S)-5-acetyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidin-4-yl]-5-bromo-2-methoxyphenoxy]acetamide
CID 2236870
5-acetyl-4-(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one
CID 4570363
(4R)-5-acetyl-4,6-diphenyl-3,4-dihydro-1H-pyrimidin-2-one
CID 7379197
2-[4-[(4S)-5-acetyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidin-4-yl]-2-methoxyphenoxy]acetate
CID 7126646
ethyl 4-(5-chloro-2,3-dimethoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2907295
2-[2-(5-acetyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidin-4-yl)phenoxy]-N-phenylacetamide
CID 2943548
methyl 4-(2,4-dimethoxy-5-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844353
methyl 4-(5-chloro-2-propan-2-yloxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843891
methyl 4-(3,5-dichloro-4-methoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844082
methyl 4-[2-[(4-chlorophenyl)methoxy]phenyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846053
2-[2-[(4R)-5-acetyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]-4-chloro-6-methoxyphenoxy]acetic acid
CID 2236494

Frequently Asked Questions

What is the IUPAC name of (4S)-5-acetyl-4-(2-chloro-4-hydroxy-3-iodo-5-methoxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one?
The IUPAC name of (4S)-5-acetyl-4-(2-chloro-4-hydroxy-3-iodo-5-methoxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one (CID 2237226) is (4S)-5-acetyl-4-(2-chloro-4-hydroxy-3-iodo-5-methoxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one.
What is the SMILES notation for (4S)-5-acetyl-4-(2-chloro-4-hydroxy-3-iodo-5-methoxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one?
The canonical SMILES for (4S)-5-acetyl-4-(2-chloro-4-hydroxy-3-iodo-5-methoxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one is COc1cc([C@H]2NC(=O)NC(c3ccccc3)=C2C(C)=O)c(Cl)c(I)c1O.
What is the InChIKey of (4S)-5-acetyl-4-(2-chloro-4-hydroxy-3-iodo-5-methoxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one?
The InChIKey is KWPFWLJJVGDPOB-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H16ClIN2O4/c1-9(24)13-16(10-6-4-3-5-7-10)22-19(26)23-17(13)11-8-12(27-2)18(25)15(21)14(11)20/h3-8,17,25H,1-2H3,(H2,22,23,26)/t17-/m1/s1.
What are the key properties of (4S)-5-acetyl-4-(2-chloro-4-hydroxy-3-iodo-5-methoxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one?
(4S)-5-acetyl-4-(2-chloro-4-hydroxy-3-iodo-5-methoxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one has a molecular weight of 498.70 g/mol, XLogP of 4.01, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-acetyl-4-(2-chloro-4-hydroxy-3-iodo-5-methoxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one is sourced from PubChem (CID 2237226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).