2-(3-chloro-2-methylanilino)-4-[(2-iodo-2-phenylethoxy)methyl]-1H-pyrimidin-6-one

C20H19ClIN3O2 — CID 139421292

IUPAC2-(3-chloro-2-methylanilino)-4-[(2-iodo-2-phenylethoxy)methyl]-1H-pyrimidin-6-one
SMILESCc1c(Cl)cccc1Nc1nc(COCC(I)c2ccccc2)cc(=O)[nH]1
InChIInChI=1S/C20H19ClIN3O2/c1-13-16(21)8-5-9-18(13)24-20-23-15(10-19(26)25-20)11-27-12-17(22)14-6-3-2-4-7-14/h2-10,17H,11-12H2,1H3,(H2,23,24,25,26)
InChIKeyXMQXHKVGMHRECO-UHFFFAOYSA-N
MW495.75 g/mol
LogP5.17
Rot. Bonds7

About 2-(3-chloro-2-methylanilino)-4-[(2-iodo-2-phenylethoxy)methyl]-1H-pyrimidin-6-one

2-(3-chloro-2-methylanilino)-4-[(2-iodo-2-phenylethoxy)methyl]-1H-pyrimidin-6-one (PubChem CID 139421292) has the molecular formula C20H19ClIN3O2 and a molecular weight of 495.75 g/mol. Its IUPAC name is 2-(3-chloro-2-methylanilino)-4-[(2-iodo-2-phenylethoxy)methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(3-chloro-2-methylanilino)-4-[(2-iodo-2-phenylethoxy)methyl]-1H-pyrimidin-6-one
PubChem CID139421292
Molecular FormulaC20H19ClIN3O2
Molecular Weight495.75 g/mol
Exact Mass495.02
IUPAC Name2-(3-chloro-2-methylanilino)-4-[(2-iodo-2-phenylethoxy)methyl]-1H-pyrimidin-6-one
SMILESCc1c(Cl)cccc1Nc1nc(COCC(I)c2ccccc2)cc(=O)[nH]1
InChIInChI=1S/C20H19ClIN3O2/c1-13-16(21)8-5-9-18(13)24-20-23-15(10-19(26)25-20)11-27-12-17(22)14-6-3-2-4-7-14/h2-10,17H,11-12H2,1H3,(H2,23,24,25,26)
InChIKeyXMQXHKVGMHRECO-UHFFFAOYSA-N
XLogP5.17
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.75
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(3-chloro-2-methylanilino)-4-phenyl-3,4-dihydro-1H-pyrimido[6,1-c][1,4]oxazin-8-one
CID 139421296
5-(3-Chloro-2-methylanilino)-3-phenyl-2,3-dihydro-[1,3]oxazolo[3,2-c]pyrimidin-7-one
CID 139421463
1-Benzyl-2-(3-chloro-2-methylanilino)-5-phenylmethoxypyrimidin-4-one
CID 134290265
Cambridge id 7308226
CID 135487961
1-(3-Chloro-2-methylphenyl)-3-[6-(methoxymethyl)-4-oxo-1,4-dihydropyrimidin-2-yl]guanidine
CID 135401702
2-(2-methylanilino)-4-(phenylmethoxymethyl)-1H-pyrimidin-6-one
CID 136058918
2-(3-chloro-2-methylanilino)-4-(4-cyclohexa-1,3-dien-1-ylbutyl)-1H-pyrimidin-6-one
CID 139421284
2-(3-chloro-2-methylanilino)-4-[(2-hydroxy-2-phenylethoxy)methyl]-1H-pyrimidin-6-one
CID 139421290
2-(3-chloro-2-methylanilino)-4-[[2-(2-methylpropoxy)-2-phenylethoxy]methyl]-1H-pyrimidin-6-one
CID 139421293
2-(3-chloro-2-methylanilino)-4-[(E)-4-phenylbut-3-enyl]-1H-pyrimidin-6-one
CID 139421348
2-(3-chloro-2-methylanilino)-4-(3-hydroxy-3-phenylpropoxy)-1H-pyrimidin-6-one
CID 139421490
2-(3-chloro-2-methylanilino)-4-(3-hydroxy-3-phenylpropyl)-1H-pyrimidin-6-one
CID 139421641

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-methylanilino)-4-[(2-iodo-2-phenylethoxy)methyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-(3-chloro-2-methylanilino)-4-[(2-iodo-2-phenylethoxy)methyl]-1H-pyrimidin-6-one (CID 139421292) is 2-(3-chloro-2-methylanilino)-4-[(2-iodo-2-phenylethoxy)methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(3-chloro-2-methylanilino)-4-[(2-iodo-2-phenylethoxy)methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-(3-chloro-2-methylanilino)-4-[(2-iodo-2-phenylethoxy)methyl]-1H-pyrimidin-6-one is Cc1c(Cl)cccc1Nc1nc(COCC(I)c2ccccc2)cc(=O)[nH]1.
What is the InChIKey of 2-(3-chloro-2-methylanilino)-4-[(2-iodo-2-phenylethoxy)methyl]-1H-pyrimidin-6-one?
The InChIKey is XMQXHKVGMHRECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClIN3O2/c1-13-16(21)8-5-9-18(13)24-20-23-15(10-19(26)25-20)11-27-12-17(22)14-6-3-2-4-7-14/h2-10,17H,11-12H2,1H3,(H2,23,24,25,26).
What are the key properties of 2-(3-chloro-2-methylanilino)-4-[(2-iodo-2-phenylethoxy)methyl]-1H-pyrimidin-6-one?
2-(3-chloro-2-methylanilino)-4-[(2-iodo-2-phenylethoxy)methyl]-1H-pyrimidin-6-one has a molecular weight of 495.75 g/mol, XLogP of 5.17, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-methylanilino)-4-[(2-iodo-2-phenylethoxy)methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 139421292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).