N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(2,3-dichlorophenyl)methyl-methylamino]-N-ethylacetamide

C23H25Cl2N5O3 — CID 2698610

IUPACN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(2,3-dichlorophenyl)methyl-methylamino]-N-ethylacetamide
SMILESCCN(C(=O)CN(C)Cc1cccc(Cl)c1Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C23H25Cl2N5O3/c1-3-29(18(31)14-28(2)13-16-10-7-11-17(24)19(16)25)20-21(26)30(23(33)27-22(20)32)12-15-8-5-4-6-9-15/h4-11H,3,12-14,26H2,1-2H3,(H,27,32,33)
InChIKeyLJXHGMRRYGWENJ-UHFFFAOYSA-N
MW490.39 g/mol
LogP2.96
Rot. Bonds8

About N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(2,3-dichlorophenyl)methyl-methylamino]-N-ethylacetamide

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(2,3-dichlorophenyl)methyl-methylamino]-N-ethylacetamide (PubChem CID 2698610) has the molecular formula C23H25Cl2N5O3 and a molecular weight of 490.39 g/mol. Its IUPAC name is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(2,3-dichlorophenyl)methyl-methylamino]-N-ethylacetamide.

Molecular Properties

Compound NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(2,3-dichlorophenyl)methyl-methylamino]-N-ethylacetamide
PubChem CID2698610
Molecular FormulaC23H25Cl2N5O3
Molecular Weight490.39 g/mol
Exact Mass489.13
IUPAC NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(2,3-dichlorophenyl)methyl-methylamino]-N-ethylacetamide
SMILESCCN(C(=O)CN(C)Cc1cccc(Cl)c1Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C23H25Cl2N5O3/c1-3-29(18(31)14-28(2)13-16-10-7-11-17(24)19(16)25)20-21(26)30(23(33)27-22(20)32)12-15-8-5-4-6-9-15/h4-11H,3,12-14,26H2,1-2H3,(H,27,32,33)
InChIKeyLJXHGMRRYGWENJ-UHFFFAOYSA-N
XLogP2.96
TPSA104.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.39
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(2,3-dichlorophenyl)methyl-methylamino]-N-ethylacetamide?
The IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(2,3-dichlorophenyl)methyl-methylamino]-N-ethylacetamide (CID 2698610) is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(2,3-dichlorophenyl)methyl-methylamino]-N-ethylacetamide.
What is the SMILES notation for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(2,3-dichlorophenyl)methyl-methylamino]-N-ethylacetamide?
The canonical SMILES for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(2,3-dichlorophenyl)methyl-methylamino]-N-ethylacetamide is CCN(C(=O)CN(C)Cc1cccc(Cl)c1Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(2,3-dichlorophenyl)methyl-methylamino]-N-ethylacetamide?
The InChIKey is LJXHGMRRYGWENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2N5O3/c1-3-29(18(31)14-28(2)13-16-10-7-11-17(24)19(16)25)20-21(26)30(23(33)27-22(20)32)12-15-8-5-4-6-9-15/h4-11H,3,12-14,26H2,1-2H3,(H,27,32,33).
What are the key properties of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(2,3-dichlorophenyl)methyl-methylamino]-N-ethylacetamide?
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(2,3-dichlorophenyl)methyl-methylamino]-N-ethylacetamide has a molecular weight of 490.39 g/mol, XLogP of 2.96, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(2,3-dichlorophenyl)methyl-methylamino]-N-ethylacetamide is sourced from PubChem (CID 2698610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).