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

C25H25ClN4O4 — CID 11503942

IUPACN-[(4-chlorophenyl)methyl]-2-[4-(1-methyl-2,4-dioxo-3-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NCc4ccc(Cl)cc4)cc3)cc2n(C)c1=O
InChIInChI=1S/C25H25ClN4O4/c1-3-12-30-24(32)23-21(29(2)25(30)33)13-20(28-23)17-6-10-19(11-7-17)34-15-22(31)27-14-16-4-8-18(26)9-5-16/h4-11,13,28H,3,12,14-15H2,1-2H3,(H,27,31)
InChIKeyNFOVCXLUZTXJAO-UHFFFAOYSA-N
MW480.95 g/mol
LogP3.45
Rot. Bonds8

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

N-[(4-chlorophenyl)methyl]-2-[4-(1-methyl-2,4-dioxo-3-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide (PubChem CID 11503942) has the molecular formula C25H25ClN4O4 and a molecular weight of 480.95 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[4-(1-methyl-2,4-dioxo-3-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-[4-(1-methyl-2,4-dioxo-3-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide
PubChem CID11503942
Molecular FormulaC25H25ClN4O4
Molecular Weight480.95 g/mol
Exact Mass480.16
IUPAC NameN-[(4-chlorophenyl)methyl]-2-[4-(1-methyl-2,4-dioxo-3-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NCc4ccc(Cl)cc4)cc3)cc2n(C)c1=O
InChIInChI=1S/C25H25ClN4O4/c1-3-12-30-24(32)23-21(29(2)25(30)33)13-20(28-23)17-6-10-19(11-7-17)34-15-22(31)27-14-16-4-8-18(26)9-5-16/h4-11,13,28H,3,12,14-15H2,1-2H3,(H,27,31)
InChIKeyNFOVCXLUZTXJAO-UHFFFAOYSA-N
XLogP3.45
TPSA98.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.95
LogP ≤ 53.45
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-methyl-2,4-dioxo-3-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[4-(1-methyl-2,4-dioxo-3-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide (CID 11503942) is N-[(4-chlorophenyl)methyl]-2-[4-(1-methyl-2,4-dioxo-3-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-[4-(1-methyl-2,4-dioxo-3-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[4-(1-methyl-2,4-dioxo-3-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide is CCCn1c(=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-methyl-2,4-dioxo-3-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide?
The InChIKey is NFOVCXLUZTXJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O4/c1-3-12-30-24(32)23-21(29(2)25(30)33)13-20(28-23)17-6-10-19(11-7-17)34-15-22(31)27-14-16-4-8-18(26)9-5-16/h4-11,13,28H,3,12,14-15H2,1-2H3,(H,27,31).
What are the key properties of N-[(4-chlorophenyl)methyl]-2-[4-(1-methyl-2,4-dioxo-3-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide?
N-[(4-chlorophenyl)methyl]-2-[4-(1-methyl-2,4-dioxo-3-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide has a molecular weight of 480.95 g/mol, XLogP of 3.45, 8 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-methyl-2,4-dioxo-3-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide is sourced from PubChem (CID 11503942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).