(2S)-N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-2-(3-chlorophenoxy)propanamide

C23H25ClN4O5 — CID 26118598

IUPAC(2S)-N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-2-(3-chlorophenoxy)propanamide
SMILESCOCCn1c(N)c(N(Cc2ccccc2)C(=O)[C@H](C)Oc2cccc(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C23H25ClN4O5/c1-15(33-18-10-6-9-17(24)13-18)22(30)28(14-16-7-4-3-5-8-16)19-20(25)27(11-12-32-2)23(31)26-21(19)29/h3-10,13,15H,11-12,14,25H2,1-2H3,(H,26,29,31)/t15-/m0/s1
InChIKeySIFVCDQHMLWGJV-HNNXBMFYSA-N
MW472.93 g/mol
LogP2.42
Rot. Bonds9

About (2S)-N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-2-(3-chlorophenoxy)propanamide

(2S)-N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-2-(3-chlorophenoxy)propanamide (PubChem CID 26118598) has the molecular formula C23H25ClN4O5 and a molecular weight of 472.93 g/mol. Its IUPAC name is (2S)-N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-2-(3-chlorophenoxy)propanamide.

Molecular Properties

Compound Name(2S)-N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-2-(3-chlorophenoxy)propanamide
PubChem CID26118598
Molecular FormulaC23H25ClN4O5
Molecular Weight472.93 g/mol
Exact Mass472.15
IUPAC Name(2S)-N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-2-(3-chlorophenoxy)propanamide
SMILESCOCCn1c(N)c(N(Cc2ccccc2)C(=O)[C@H](C)Oc2cccc(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C23H25ClN4O5/c1-15(33-18-10-6-9-17(24)13-18)22(30)28(14-16-7-4-3-5-8-16)19-20(25)27(11-12-32-2)23(31)26-21(19)29/h3-10,13,15H,11-12,14,25H2,1-2H3,(H,26,29,31)/t15-/m0/s1
InChIKeySIFVCDQHMLWGJV-HNNXBMFYSA-N
XLogP2.42
TPSA119.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.93
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-2-(3-chlorophenoxy)propanamide with MolForge

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Related Compounds

N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-2-(4-bromophenoxy)propanamide
CID 42906789
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(4-chlorophenoxy)-N-(2-methoxyethyl)propanamide
CID 55335384
(2S)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-benzyl-2-(4-bromophenoxy)propanamide
CID 97289146
(2S)-N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-(2-methoxyethyl)-2-(3-methylphenoxy)propanamide
CID 9094391
N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-2-(2-chloro-6-fluorophenyl)acetamide
CID 4816263
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2-(3-methylphenoxy)propanamide
CID 16550127
N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-2,5-difluorobenzamide
CID 55375335
(E)-N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-3-phenylprop-2-enamide
CID 7998169
N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzylpentanamide
CID 31301943
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(4-tert-butylphenoxy)-N-(2-methoxyethyl)propanamide
CID 46806954
N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-2,2-dichlorocyclopropane-1-carboxamide
CID 42906790
N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-3-(3,5-dimethylphenoxy)propanamide
CID 35535172

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-2-(3-chlorophenoxy)propanamide?
The IUPAC name of (2S)-N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-2-(3-chlorophenoxy)propanamide (CID 26118598) is (2S)-N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-2-(3-chlorophenoxy)propanamide.
What is the SMILES notation for (2S)-N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-2-(3-chlorophenoxy)propanamide?
The canonical SMILES for (2S)-N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-2-(3-chlorophenoxy)propanamide is COCCn1c(N)c(N(Cc2ccccc2)C(=O)[C@H](C)Oc2cccc(Cl)c2)c(=O)[nH]c1=O.
What is the InChIKey of (2S)-N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-2-(3-chlorophenoxy)propanamide?
The InChIKey is SIFVCDQHMLWGJV-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H25ClN4O5/c1-15(33-18-10-6-9-17(24)13-18)22(30)28(14-16-7-4-3-5-8-16)19-20(25)27(11-12-32-2)23(31)26-21(19)29/h3-10,13,15H,11-12,14,25H2,1-2H3,(H,26,29,31)/t15-/m0/s1.
What are the key properties of (2S)-N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-2-(3-chlorophenoxy)propanamide?
(2S)-N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-2-(3-chlorophenoxy)propanamide has a molecular weight of 472.93 g/mol, XLogP of 2.42, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-2-(3-chlorophenoxy)propanamide is sourced from PubChem (CID 26118598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).