N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-2-(4-bromophenoxy)propanamide

C23H25BrN4O5 — CID 42906789

IUPACN-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-2-(4-bromophenoxy)propanamide
SMILESCOCCn1c(N)c(N(Cc2ccccc2)C(=O)C(C)Oc2ccc(Br)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C23H25BrN4O5/c1-15(33-18-10-8-17(24)9-11-18)22(30)28(14-16-6-4-3-5-7-16)19-20(25)27(12-13-32-2)23(31)26-21(19)29/h3-11,15H,12-14,25H2,1-2H3,(H,26,29,31)
InChIKeyDBRFWMJLJHFGMI-UHFFFAOYSA-N
MW517.38 g/mol
LogP2.53
Rot. Bonds9

About N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-2-(4-bromophenoxy)propanamide

N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-2-(4-bromophenoxy)propanamide (PubChem CID 42906789) has the molecular formula C23H25BrN4O5 and a molecular weight of 517.38 g/mol. Its IUPAC name is N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-2-(4-bromophenoxy)propanamide.

Molecular Properties

Compound NameN-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-2-(4-bromophenoxy)propanamide
PubChem CID42906789
Molecular FormulaC23H25BrN4O5
Molecular Weight517.38 g/mol
Exact Mass516.10
IUPAC NameN-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-2-(4-bromophenoxy)propanamide
SMILESCOCCn1c(N)c(N(Cc2ccccc2)C(=O)C(C)Oc2ccc(Br)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C23H25BrN4O5/c1-15(33-18-10-8-17(24)9-11-18)22(30)28(14-16-6-4-3-5-7-16)19-20(25)27(12-13-32-2)23(31)26-21(19)29/h3-11,15H,12-14,25H2,1-2H3,(H,26,29,31)
InChIKeyDBRFWMJLJHFGMI-UHFFFAOYSA-N
XLogP2.53
TPSA119.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.38
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-2-(4-bromophenoxy)propanamide?
The IUPAC name of N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-2-(4-bromophenoxy)propanamide (CID 42906789) is N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-2-(4-bromophenoxy)propanamide.
What is the SMILES notation for N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-2-(4-bromophenoxy)propanamide?
The canonical SMILES for N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-2-(4-bromophenoxy)propanamide is COCCn1c(N)c(N(Cc2ccccc2)C(=O)C(C)Oc2ccc(Br)cc2)c(=O)[nH]c1=O.
What is the InChIKey of N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-2-(4-bromophenoxy)propanamide?
The InChIKey is DBRFWMJLJHFGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrN4O5/c1-15(33-18-10-8-17(24)9-11-18)22(30)28(14-16-6-4-3-5-7-16)19-20(25)27(12-13-32-2)23(31)26-21(19)29/h3-11,15H,12-14,25H2,1-2H3,(H,26,29,31).
What are the key properties of N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-2-(4-bromophenoxy)propanamide?
N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-2-(4-bromophenoxy)propanamide has a molecular weight of 517.38 g/mol, XLogP of 2.53, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-2-(4-bromophenoxy)propanamide is sourced from PubChem (CID 42906789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).