N-[3-(4-chlorophenoxy)propyl]-N,1,3-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxamide

C20H21ClN4O4 — CID 55898353

IUPACN-[3-(4-chlorophenoxy)propyl]-N,1,3-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxamide
SMILESCN(CCCOc1ccc(Cl)cc1)C(=O)c1ccc2c(=O)n(C)c(=O)n(C)c2n1
InChIInChI=1S/C20H21ClN4O4/c1-23(11-4-12-29-14-7-5-13(21)6-8-14)19(27)16-10-9-15-17(22-16)24(2)20(28)25(3)18(15)26/h5-10H,4,11-12H2,1-3H3
InChIKeyLLHXTPPJEOAMJV-UHFFFAOYSA-N
MW416.87 g/mol
LogP1.83
Rot. Bonds6

About N-[3-(4-chlorophenoxy)propyl]-N,1,3-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxamide

N-[3-(4-chlorophenoxy)propyl]-N,1,3-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxamide (PubChem CID 55898353) has the molecular formula C20H21ClN4O4 and a molecular weight of 416.87 g/mol. Its IUPAC name is N-[3-(4-chlorophenoxy)propyl]-N,1,3-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-[3-(4-chlorophenoxy)propyl]-N,1,3-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxamide
PubChem CID55898353
Molecular FormulaC20H21ClN4O4
Molecular Weight416.87 g/mol
Exact Mass416.13
IUPAC NameN-[3-(4-chlorophenoxy)propyl]-N,1,3-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxamide
SMILESCN(CCCOc1ccc(Cl)cc1)C(=O)c1ccc2c(=O)n(C)c(=O)n(C)c2n1
InChIInChI=1S/C20H21ClN4O4/c1-23(11-4-12-29-14-7-5-13(21)6-8-14)19(27)16-10-9-15-17(22-16)24(2)20(28)25(3)18(15)26/h5-10H,4,11-12H2,1-3H3
InChIKeyLLHXTPPJEOAMJV-UHFFFAOYSA-N
XLogP1.83
TPSA86.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.87
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chlorophenoxy)propyl]-N,1,3-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxamide?
The IUPAC name of N-[3-(4-chlorophenoxy)propyl]-N,1,3-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxamide (CID 55898353) is N-[3-(4-chlorophenoxy)propyl]-N,1,3-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-[3-(4-chlorophenoxy)propyl]-N,1,3-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-[3-(4-chlorophenoxy)propyl]-N,1,3-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxamide is CN(CCCOc1ccc(Cl)cc1)C(=O)c1ccc2c(=O)n(C)c(=O)n(C)c2n1.
What is the InChIKey of N-[3-(4-chlorophenoxy)propyl]-N,1,3-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxamide?
The InChIKey is LLHXTPPJEOAMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O4/c1-23(11-4-12-29-14-7-5-13(21)6-8-14)19(27)16-10-9-15-17(22-16)24(2)20(28)25(3)18(15)26/h5-10H,4,11-12H2,1-3H3.
What are the key properties of N-[3-(4-chlorophenoxy)propyl]-N,1,3-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxamide?
N-[3-(4-chlorophenoxy)propyl]-N,1,3-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 416.87 g/mol, XLogP of 1.83, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chlorophenoxy)propyl]-N,1,3-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 55898353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).