N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-chloro-N-(3-methoxypropyl)acetamide

C17H21ClN4O4 — CID 2393685

IUPACN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-chloro-N-(3-methoxypropyl)acetamide
SMILESCOCCCN(C(=O)CCl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C17H21ClN4O4/c1-26-9-5-8-21(13(23)10-18)14-15(19)22(17(25)20-16(14)24)11-12-6-3-2-4-7-12/h2-4,6-7H,5,8-11,19H2,1H3,(H,20,24,25)
InChIKeyLLJXFNYPLBSFNK-UHFFFAOYSA-N
MW380.83 g/mol
LogP0.78
Rot. Bonds8

About N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-chloro-N-(3-methoxypropyl)acetamide

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-chloro-N-(3-methoxypropyl)acetamide (PubChem CID 2393685) has the molecular formula C17H21ClN4O4 and a molecular weight of 380.83 g/mol. Its IUPAC name is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-chloro-N-(3-methoxypropyl)acetamide.

Molecular Properties

Compound NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-chloro-N-(3-methoxypropyl)acetamide
PubChem CID2393685
Molecular FormulaC17H21ClN4O4
Molecular Weight380.83 g/mol
Exact Mass380.13
IUPAC NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-chloro-N-(3-methoxypropyl)acetamide
SMILESCOCCCN(C(=O)CCl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C17H21ClN4O4/c1-26-9-5-8-21(13(23)10-18)14-15(19)22(17(25)20-16(14)24)11-12-6-3-2-4-7-12/h2-4,6-7H,5,8-11,19H2,1H3,(H,20,24,25)
InChIKeyLLJXFNYPLBSFNK-UHFFFAOYSA-N
XLogP0.78
TPSA110.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.83
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-chloro-N-(3-methoxypropyl)acetamide?
The IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-chloro-N-(3-methoxypropyl)acetamide (CID 2393685) is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-chloro-N-(3-methoxypropyl)acetamide.
What is the SMILES notation for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-chloro-N-(3-methoxypropyl)acetamide?
The canonical SMILES for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-chloro-N-(3-methoxypropyl)acetamide is COCCCN(C(=O)CCl)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-chloro-N-(3-methoxypropyl)acetamide?
The InChIKey is LLJXFNYPLBSFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O4/c1-26-9-5-8-21(13(23)10-18)14-15(19)22(17(25)20-16(14)24)11-12-6-3-2-4-7-12/h2-4,6-7H,5,8-11,19H2,1H3,(H,20,24,25).
What are the key properties of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-chloro-N-(3-methoxypropyl)acetamide?
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-chloro-N-(3-methoxypropyl)acetamide has a molecular weight of 380.83 g/mol, XLogP of 0.78, 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-chloro-N-(3-methoxypropyl)acetamide is sourced from PubChem (CID 2393685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).