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

C24H28ClN3O3 — CID 153448854

IUPAC2-(3-chloro-2-methylanilino)-4-[[2-[(2-methylpropan-2-yl)oxy]-2-phenylethoxy]methyl]-1H-pyrimidin-6-one
SMILESCc1c(Cl)cccc1Nc1nc(COCC(OC(C)(C)C)c2ccccc2)cc(=O)[nH]1
InChIInChI=1S/C24H28ClN3O3/c1-16-19(25)11-8-12-20(16)27-23-26-18(13-22(29)28-23)14-30-15-21(31-24(2,3)4)17-9-6-5-7-10-17/h5-13,21H,14-15H2,1-4H3,(H2,26,27,28,29)
InChIKeyMZXYDNJZFWKAGZ-UHFFFAOYSA-N
MW441.96 g/mol
LogP5.55
Rot. Bonds8

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

2-(3-chloro-2-methylanilino)-4-[[2-[(2-methylpropan-2-yl)oxy]-2-phenylethoxy]methyl]-1H-pyrimidin-6-one (PubChem CID 153448854) has the molecular formula C24H28ClN3O3 and a molecular weight of 441.96 g/mol. Its IUPAC name is 2-(3-chloro-2-methylanilino)-4-[[2-[(2-methylpropan-2-yl)oxy]-2-phenylethoxy]methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(3-chloro-2-methylanilino)-4-[[2-[(2-methylpropan-2-yl)oxy]-2-phenylethoxy]methyl]-1H-pyrimidin-6-one
PubChem CID153448854
Molecular FormulaC24H28ClN3O3
Molecular Weight441.96 g/mol
Exact Mass441.18
IUPAC Name2-(3-chloro-2-methylanilino)-4-[[2-[(2-methylpropan-2-yl)oxy]-2-phenylethoxy]methyl]-1H-pyrimidin-6-one
SMILESCc1c(Cl)cccc1Nc1nc(COCC(OC(C)(C)C)c2ccccc2)cc(=O)[nH]1
InChIInChI=1S/C24H28ClN3O3/c1-16-19(25)11-8-12-20(16)27-23-26-18(13-22(29)28-23)14-30-15-21(31-24(2,3)4)17-9-6-5-7-10-17/h5-13,21H,14-15H2,1-4H3,(H2,26,27,28,29)
InChIKeyMZXYDNJZFWKAGZ-UHFFFAOYSA-N
XLogP5.55
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.96
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-methylanilino)-4-[[2-[(2-methylpropan-2-yl)oxy]-2-phenylethoxy]methyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-(3-chloro-2-methylanilino)-4-[[2-[(2-methylpropan-2-yl)oxy]-2-phenylethoxy]methyl]-1H-pyrimidin-6-one (CID 153448854) is 2-(3-chloro-2-methylanilino)-4-[[2-[(2-methylpropan-2-yl)oxy]-2-phenylethoxy]methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(3-chloro-2-methylanilino)-4-[[2-[(2-methylpropan-2-yl)oxy]-2-phenylethoxy]methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-(3-chloro-2-methylanilino)-4-[[2-[(2-methylpropan-2-yl)oxy]-2-phenylethoxy]methyl]-1H-pyrimidin-6-one is Cc1c(Cl)cccc1Nc1nc(COCC(OC(C)(C)C)c2ccccc2)cc(=O)[nH]1.
What is the InChIKey of 2-(3-chloro-2-methylanilino)-4-[[2-[(2-methylpropan-2-yl)oxy]-2-phenylethoxy]methyl]-1H-pyrimidin-6-one?
The InChIKey is MZXYDNJZFWKAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O3/c1-16-19(25)11-8-12-20(16)27-23-26-18(13-22(29)28-23)14-30-15-21(31-24(2,3)4)17-9-6-5-7-10-17/h5-13,21H,14-15H2,1-4H3,(H2,26,27,28,29).
What are the key properties of 2-(3-chloro-2-methylanilino)-4-[[2-[(2-methylpropan-2-yl)oxy]-2-phenylethoxy]methyl]-1H-pyrimidin-6-one?
2-(3-chloro-2-methylanilino)-4-[[2-[(2-methylpropan-2-yl)oxy]-2-phenylethoxy]methyl]-1H-pyrimidin-6-one has a molecular weight of 441.96 g/mol, XLogP of 5.55, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-methylanilino)-4-[[2-[(2-methylpropan-2-yl)oxy]-2-phenylethoxy]methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 153448854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).