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

C24H28ClN3O3 — CID 139421293

IUPAC2-(3-chloro-2-methylanilino)-4-[[2-(2-methylpropoxy)-2-phenylethoxy]methyl]-1H-pyrimidin-6-one
SMILESCc1c(Cl)cccc1Nc1nc(COCC(OCC(C)C)c2ccccc2)cc(=O)[nH]1
InChIInChI=1S/C24H28ClN3O3/c1-16(2)13-31-22(18-8-5-4-6-9-18)15-30-14-19-12-23(29)28-24(26-19)27-21-11-7-10-20(25)17(21)3/h4-12,16,22H,13-15H2,1-3H3,(H2,26,27,28,29)
InChIKeyDPTHPESJTWIVFN-UHFFFAOYSA-N
MW441.96 g/mol
LogP5.41
Rot. Bonds10

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

2-(3-chloro-2-methylanilino)-4-[[2-(2-methylpropoxy)-2-phenylethoxy]methyl]-1H-pyrimidin-6-one (PubChem CID 139421293) 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-methylpropoxy)-2-phenylethoxy]methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(3-chloro-2-methylanilino)-4-[[2-(2-methylpropoxy)-2-phenylethoxy]methyl]-1H-pyrimidin-6-one
PubChem CID139421293
Molecular FormulaC24H28ClN3O3
Molecular Weight441.96 g/mol
Exact Mass441.18
IUPAC Name2-(3-chloro-2-methylanilino)-4-[[2-(2-methylpropoxy)-2-phenylethoxy]methyl]-1H-pyrimidin-6-one
SMILESCc1c(Cl)cccc1Nc1nc(COCC(OCC(C)C)c2ccccc2)cc(=O)[nH]1
InChIInChI=1S/C24H28ClN3O3/c1-16(2)13-31-22(18-8-5-4-6-9-18)15-30-14-19-12-23(29)28-24(26-19)27-21-11-7-10-20(25)17(21)3/h4-12,16,22H,13-15H2,1-3H3,(H2,26,27,28,29)
InChIKeyDPTHPESJTWIVFN-UHFFFAOYSA-N
XLogP5.41
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.96
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-(3-chloro-2-methylanilino)-4-[[2-(2-methylpropoxy)-2-phenylethoxy]methyl]-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-methylanilino)-4-[[2-(2-methylpropoxy)-2-phenylethoxy]methyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-(3-chloro-2-methylanilino)-4-[[2-(2-methylpropoxy)-2-phenylethoxy]methyl]-1H-pyrimidin-6-one (CID 139421293) is 2-(3-chloro-2-methylanilino)-4-[[2-(2-methylpropoxy)-2-phenylethoxy]methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(3-chloro-2-methylanilino)-4-[[2-(2-methylpropoxy)-2-phenylethoxy]methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-(3-chloro-2-methylanilino)-4-[[2-(2-methylpropoxy)-2-phenylethoxy]methyl]-1H-pyrimidin-6-one is Cc1c(Cl)cccc1Nc1nc(COCC(OCC(C)C)c2ccccc2)cc(=O)[nH]1.
What is the InChIKey of 2-(3-chloro-2-methylanilino)-4-[[2-(2-methylpropoxy)-2-phenylethoxy]methyl]-1H-pyrimidin-6-one?
The InChIKey is DPTHPESJTWIVFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O3/c1-16(2)13-31-22(18-8-5-4-6-9-18)15-30-14-19-12-23(29)28-24(26-19)27-21-11-7-10-20(25)17(21)3/h4-12,16,22H,13-15H2,1-3H3,(H2,26,27,28,29).
What are the key properties of 2-(3-chloro-2-methylanilino)-4-[[2-(2-methylpropoxy)-2-phenylethoxy]methyl]-1H-pyrimidin-6-one?
2-(3-chloro-2-methylanilino)-4-[[2-(2-methylpropoxy)-2-phenylethoxy]methyl]-1H-pyrimidin-6-one has a molecular weight of 441.96 g/mol, XLogP of 5.41, 10 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-methylpropoxy)-2-phenylethoxy]methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 139421293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).