N-[(4-chlorophenyl)methyl]-2-[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide

C23H21ClN4O4 — CID 11590537

IUPACN-[(4-chlorophenyl)methyl]-2-[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide
SMILESCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NCc4ccc(Cl)cc4)cc3)cc2n(C)c1=O
InChIInChI=1S/C23H21ClN4O4/c1-27-19-11-18(26-21(19)22(30)28(2)23(27)31)15-5-9-17(10-6-15)32-13-20(29)25-12-14-3-7-16(24)8-4-14/h3-11,26H,12-13H2,1-2H3,(H,25,29)
InChIKeyWPGDHSTZOBGPJX-UHFFFAOYSA-N
MW452.90 g/mol
LogP2.58
Rot. Bonds6

About N-[(4-chlorophenyl)methyl]-2-[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide

N-[(4-chlorophenyl)methyl]-2-[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide (PubChem CID 11590537) has the molecular formula C23H21ClN4O4 and a molecular weight of 452.90 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide
PubChem CID11590537
Molecular FormulaC23H21ClN4O4
Molecular Weight452.90 g/mol
Exact Mass452.13
IUPAC NameN-[(4-chlorophenyl)methyl]-2-[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide
SMILESCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NCc4ccc(Cl)cc4)cc3)cc2n(C)c1=O
InChIInChI=1S/C23H21ClN4O4/c1-27-19-11-18(26-21(19)22(30)28(2)23(27)31)15-5-9-17(10-6-15)32-13-20(29)25-12-14-3-7-16(24)8-4-14/h3-11,26H,12-13H2,1-2H3,(H,25,29)
InChIKeyWPGDHSTZOBGPJX-UHFFFAOYSA-N
XLogP2.58
TPSA98.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.90
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide (CID 11590537) is N-[(4-chlorophenyl)methyl]-2-[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide is Cn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NCc4ccc(Cl)cc4)cc3)cc2n(C)c1=O.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide?
The InChIKey is WPGDHSTZOBGPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O4/c1-27-19-11-18(26-21(19)22(30)28(2)23(27)31)15-5-9-17(10-6-15)32-13-20(29)25-12-14-3-7-16(24)8-4-14/h3-11,26H,12-13H2,1-2H3,(H,25,29).
What are the key properties of N-[(4-chlorophenyl)methyl]-2-[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide?
N-[(4-chlorophenyl)methyl]-2-[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide has a molecular weight of 452.90 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide is sourced from PubChem (CID 11590537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).