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

C20H20ClN3O3 — CID 139421290

IUPAC2-(3-chloro-2-methylanilino)-4-[(2-hydroxy-2-phenylethoxy)methyl]-1H-pyrimidin-6-one
SMILESCc1c(Cl)cccc1Nc1nc(COCC(O)c2ccccc2)cc(=O)[nH]1
InChIInChI=1S/C20H20ClN3O3/c1-13-16(21)8-5-9-17(13)23-20-22-15(10-19(26)24-20)11-27-12-18(25)14-6-3-2-4-7-14/h2-10,18,25H,11-12H2,1H3,(H2,22,23,24,26)
InChIKeyLHQYHGTYFVICJI-UHFFFAOYSA-N
MW385.85 g/mol
LogP3.73
Rot. Bonds7

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

2-(3-chloro-2-methylanilino)-4-[(2-hydroxy-2-phenylethoxy)methyl]-1H-pyrimidin-6-one (PubChem CID 139421290) has the molecular formula C20H20ClN3O3 and a molecular weight of 385.85 g/mol. Its IUPAC name is 2-(3-chloro-2-methylanilino)-4-[(2-hydroxy-2-phenylethoxy)methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(3-chloro-2-methylanilino)-4-[(2-hydroxy-2-phenylethoxy)methyl]-1H-pyrimidin-6-one
PubChem CID139421290
Molecular FormulaC20H20ClN3O3
Molecular Weight385.85 g/mol
Exact Mass385.12
IUPAC Name2-(3-chloro-2-methylanilino)-4-[(2-hydroxy-2-phenylethoxy)methyl]-1H-pyrimidin-6-one
SMILESCc1c(Cl)cccc1Nc1nc(COCC(O)c2ccccc2)cc(=O)[nH]1
InChIInChI=1S/C20H20ClN3O3/c1-13-16(21)8-5-9-17(13)23-20-22-15(10-19(26)24-20)11-27-12-18(25)14-6-3-2-4-7-14/h2-10,18,25H,11-12H2,1H3,(H2,22,23,24,26)
InChIKeyLHQYHGTYFVICJI-UHFFFAOYSA-N
XLogP3.73
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.85
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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
2-(3-chloro-2-methylanilino)-4-[(2-iodo-2-phenylethoxy)methyl]-1H-pyrimidin-6-one
CID 139421292
2-(3-chloro-2-methylanilino)-4-[[2-(2-methylpropoxy)-2-phenylethoxy]methyl]-1H-pyrimidin-6-one
CID 139421293
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
2-(3-chloro-2-methylanilino)-4-(2-hydroxy-2-phenylethoxy)-1H-pyrimidin-6-one
CID 139421658
2-(3-chloro-2-methylanilino)-4-(3-hydroxy-3-phenylpropoxy)-5-methoxy-1H-pyrimidin-6-one
CID 139421665
2-(3-chloro-2-methylanilino)-4-[[(E)-3-ethenyl-2-methylpent-3-enoxy]methyl]-1H-pyrimidin-6-one;ethane;ethene
CID 142331797
2-[3-chloro-5-[(1S)-2-[[3-[2-[[2-(3-chloro-2-methylanilino)-6-oxo-1H-pyrimidin-4-yl]methoxy]-1-(2-methylpropoxy)ethyl]phenyl]methyl]cyclopropyl]-2-methylanilino]-4-[(2-hydroxy-2-phenylethoxy)methyl]-1H-pyrimidin-6-one
CID 142331840
2-(3-chloro-2-methylanilino)-4-[[2-[(2-methylpropan-2-yl)oxy]-2-phenylethoxy]methyl]-1H-pyrimidin-6-one
CID 153448854
2-(3-chloro-2-methylanilino)-4-(2-phenylpropoxymethyl)-1H-pyrimidin-6-one
CID 163587885
2-[2-(2-Chlorophenyl)-2-hydroxyethyl]-1-[2-(methoxymethyl)phenyl]guanidine;hydroiodide
CID 112273802

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-methylanilino)-4-[(2-hydroxy-2-phenylethoxy)methyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-(3-chloro-2-methylanilino)-4-[(2-hydroxy-2-phenylethoxy)methyl]-1H-pyrimidin-6-one (CID 139421290) is 2-(3-chloro-2-methylanilino)-4-[(2-hydroxy-2-phenylethoxy)methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(3-chloro-2-methylanilino)-4-[(2-hydroxy-2-phenylethoxy)methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-(3-chloro-2-methylanilino)-4-[(2-hydroxy-2-phenylethoxy)methyl]-1H-pyrimidin-6-one is Cc1c(Cl)cccc1Nc1nc(COCC(O)c2ccccc2)cc(=O)[nH]1.
What is the InChIKey of 2-(3-chloro-2-methylanilino)-4-[(2-hydroxy-2-phenylethoxy)methyl]-1H-pyrimidin-6-one?
The InChIKey is LHQYHGTYFVICJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O3/c1-13-16(21)8-5-9-17(13)23-20-22-15(10-19(26)24-20)11-27-12-18(25)14-6-3-2-4-7-14/h2-10,18,25H,11-12H2,1H3,(H2,22,23,24,26).
What are the key properties of 2-(3-chloro-2-methylanilino)-4-[(2-hydroxy-2-phenylethoxy)methyl]-1H-pyrimidin-6-one?
2-(3-chloro-2-methylanilino)-4-[(2-hydroxy-2-phenylethoxy)methyl]-1H-pyrimidin-6-one has a molecular weight of 385.85 g/mol, XLogP of 3.73, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-methylanilino)-4-[(2-hydroxy-2-phenylethoxy)methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 139421290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).