N-(5-chloro-2-methoxyphenyl)-7-(3-methoxypropyl)-1,3-dimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidine-6-carboxamide

C20H23ClN4O5 — CID 42217385

IUPACN-(5-chloro-2-methoxyphenyl)-7-(3-methoxypropyl)-1,3-dimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidine-6-carboxamide
SMILESCOCCCn1c(C(=O)Nc2cc(Cl)ccc2OC)cc2c(=O)n(C)c(=O)n(C)c21
InChIInChI=1S/C20H23ClN4O5/c1-23-18-13(19(27)24(2)20(23)28)11-15(25(18)8-5-9-29-3)17(26)22-14-10-12(21)6-7-16(14)30-4/h6-7,10-11H,5,8-9H2,1-4H3,(H,22,26)
InChIKeyJUPOUSBLVQYZSJ-UHFFFAOYSA-N
MW434.88 g/mol
LogP1.99
Rot. Bonds7

About N-(5-chloro-2-methoxyphenyl)-7-(3-methoxypropyl)-1,3-dimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidine-6-carboxamide

N-(5-chloro-2-methoxyphenyl)-7-(3-methoxypropyl)-1,3-dimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidine-6-carboxamide (PubChem CID 42217385) has the molecular formula C20H23ClN4O5 and a molecular weight of 434.88 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-7-(3-methoxypropyl)-1,3-dimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-2-methoxyphenyl)-7-(3-methoxypropyl)-1,3-dimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidine-6-carboxamide
PubChem CID42217385
Molecular FormulaC20H23ClN4O5
Molecular Weight434.88 g/mol
Exact Mass434.14
IUPAC NameN-(5-chloro-2-methoxyphenyl)-7-(3-methoxypropyl)-1,3-dimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidine-6-carboxamide
SMILESCOCCCn1c(C(=O)Nc2cc(Cl)ccc2OC)cc2c(=O)n(C)c(=O)n(C)c21
InChIInChI=1S/C20H23ClN4O5/c1-23-18-13(19(27)24(2)20(23)28)11-15(25(18)8-5-9-29-3)17(26)22-14-10-12(21)6-7-16(14)30-4/h6-7,10-11H,5,8-9H2,1-4H3,(H,22,26)
InChIKeyJUPOUSBLVQYZSJ-UHFFFAOYSA-N
XLogP1.99
TPSA96.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.88
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(5-chloro-2-methoxyphenyl)-7-(3-methoxypropyl)-1,3-dimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-(5-chloro-2-methoxyphenyl)-7-(3-methoxypropyl)-1,3-dimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidine-6-carboxamide (CID 42217385) is N-(5-chloro-2-methoxyphenyl)-7-(3-methoxypropyl)-1,3-dimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-7-(3-methoxypropyl)-1,3-dimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-7-(3-methoxypropyl)-1,3-dimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidine-6-carboxamide is COCCCn1c(C(=O)Nc2cc(Cl)ccc2OC)cc2c(=O)n(C)c(=O)n(C)c21.
What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-7-(3-methoxypropyl)-1,3-dimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is JUPOUSBLVQYZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O5/c1-23-18-13(19(27)24(2)20(23)28)11-15(25(18)8-5-9-29-3)17(26)22-14-10-12(21)6-7-16(14)30-4/h6-7,10-11H,5,8-9H2,1-4H3,(H,22,26).
What are the key properties of N-(5-chloro-2-methoxyphenyl)-7-(3-methoxypropyl)-1,3-dimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidine-6-carboxamide?
N-(5-chloro-2-methoxyphenyl)-7-(3-methoxypropyl)-1,3-dimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 434.88 g/mol, XLogP of 1.99, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methoxyphenyl)-7-(3-methoxypropyl)-1,3-dimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 42217385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).