4-[1-(2,6-dichlorophenyl)ethyl]-5-methyl-2-[methyl-[(4-nitrophenyl)methyl]amino]-1H-pyrimidin-6-one

C21H20Cl2N4O3 — CID 137175145

IUPAC4-[1-(2,6-dichlorophenyl)ethyl]-5-methyl-2-[methyl-[(4-nitrophenyl)methyl]amino]-1H-pyrimidin-6-one
SMILESCc1c(C(C)c2c(Cl)cccc2Cl)nc(N(C)Cc2ccc([N+](=O)[O-])cc2)[nH]c1=O
InChIInChI=1S/C21H20Cl2N4O3/c1-12(18-16(22)5-4-6-17(18)23)19-13(2)20(28)25-21(24-19)26(3)11-14-7-9-15(10-8-14)27(29)30/h4-10,12H,11H2,1-3H3,(H,24,25,28)
InChIKeyUJYJQGDLRBCWGG-UHFFFAOYSA-N
MW447.32 g/mol
LogP5.08
Rot. Bonds6

About 4-[1-(2,6-dichlorophenyl)ethyl]-5-methyl-2-[methyl-[(4-nitrophenyl)methyl]amino]-1H-pyrimidin-6-one

4-[1-(2,6-dichlorophenyl)ethyl]-5-methyl-2-[methyl-[(4-nitrophenyl)methyl]amino]-1H-pyrimidin-6-one (PubChem CID 137175145) has the molecular formula C21H20Cl2N4O3 and a molecular weight of 447.32 g/mol. Its IUPAC name is 4-[1-(2,6-dichlorophenyl)ethyl]-5-methyl-2-[methyl-[(4-nitrophenyl)methyl]amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[1-(2,6-dichlorophenyl)ethyl]-5-methyl-2-[methyl-[(4-nitrophenyl)methyl]amino]-1H-pyrimidin-6-one
PubChem CID137175145
Molecular FormulaC21H20Cl2N4O3
Molecular Weight447.32 g/mol
Exact Mass446.09
IUPAC Name4-[1-(2,6-dichlorophenyl)ethyl]-5-methyl-2-[methyl-[(4-nitrophenyl)methyl]amino]-1H-pyrimidin-6-one
SMILESCc1c(C(C)c2c(Cl)cccc2Cl)nc(N(C)Cc2ccc([N+](=O)[O-])cc2)[nH]c1=O
InChIInChI=1S/C21H20Cl2N4O3/c1-12(18-16(22)5-4-6-17(18)23)19-13(2)20(28)25-21(24-19)26(3)11-14-7-9-15(10-8-14)27(29)30/h4-10,12H,11H2,1-3H3,(H,24,25,28)
InChIKeyUJYJQGDLRBCWGG-UHFFFAOYSA-N
XLogP5.08
TPSA92.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.32
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,6-dichlorophenyl)ethyl]-5-methyl-2-[methyl-[(4-nitrophenyl)methyl]amino]-1H-pyrimidin-6-one?
The IUPAC name of 4-[1-(2,6-dichlorophenyl)ethyl]-5-methyl-2-[methyl-[(4-nitrophenyl)methyl]amino]-1H-pyrimidin-6-one (CID 137175145) is 4-[1-(2,6-dichlorophenyl)ethyl]-5-methyl-2-[methyl-[(4-nitrophenyl)methyl]amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[1-(2,6-dichlorophenyl)ethyl]-5-methyl-2-[methyl-[(4-nitrophenyl)methyl]amino]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[1-(2,6-dichlorophenyl)ethyl]-5-methyl-2-[methyl-[(4-nitrophenyl)methyl]amino]-1H-pyrimidin-6-one is Cc1c(C(C)c2c(Cl)cccc2Cl)nc(N(C)Cc2ccc([N+](=O)[O-])cc2)[nH]c1=O.
What is the InChIKey of 4-[1-(2,6-dichlorophenyl)ethyl]-5-methyl-2-[methyl-[(4-nitrophenyl)methyl]amino]-1H-pyrimidin-6-one?
The InChIKey is UJYJQGDLRBCWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N4O3/c1-12(18-16(22)5-4-6-17(18)23)19-13(2)20(28)25-21(24-19)26(3)11-14-7-9-15(10-8-14)27(29)30/h4-10,12H,11H2,1-3H3,(H,24,25,28).
What are the key properties of 4-[1-(2,6-dichlorophenyl)ethyl]-5-methyl-2-[methyl-[(4-nitrophenyl)methyl]amino]-1H-pyrimidin-6-one?
4-[1-(2,6-dichlorophenyl)ethyl]-5-methyl-2-[methyl-[(4-nitrophenyl)methyl]amino]-1H-pyrimidin-6-one has a molecular weight of 447.32 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,6-dichlorophenyl)ethyl]-5-methyl-2-[methyl-[(4-nitrophenyl)methyl]amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 137175145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).