[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl N-(4-fluorophenyl)carbamate

C26H27FN4O4 — CID 44574222

IUPAC[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl N-(4-fluorophenyl)carbamate
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(COC(=O)Nc4ccc(F)cc4)cc3)cc2n(CCC)c1=O
InChIInChI=1S/C26H27FN4O4/c1-3-13-30-22-15-21(29-23(22)24(32)31(14-4-2)26(30)34)18-7-5-17(6-8-18)16-35-25(33)28-20-11-9-19(27)10-12-20/h5-12,15,29H,3-4,13-14,16H2,1-2H3,(H,28,33)
InChIKeyNSUAESZFZHYVHU-UHFFFAOYSA-N
MW478.52 g/mol
LogP4.87
Rot. Bonds8

About [4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl N-(4-fluorophenyl)carbamate

[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl N-(4-fluorophenyl)carbamate (PubChem CID 44574222) has the molecular formula C26H27FN4O4 and a molecular weight of 478.52 g/mol. Its IUPAC name is [4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl N-(4-fluorophenyl)carbamate.

Molecular Properties

Compound Name[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl N-(4-fluorophenyl)carbamate
PubChem CID44574222
Molecular FormulaC26H27FN4O4
Molecular Weight478.52 g/mol
Exact Mass478.20
IUPAC Name[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl N-(4-fluorophenyl)carbamate
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(COC(=O)Nc4ccc(F)cc4)cc3)cc2n(CCC)c1=O
InChIInChI=1S/C26H27FN4O4/c1-3-13-30-22-15-21(29-23(22)24(32)31(14-4-2)26(30)34)18-7-5-17(6-8-18)16-35-25(33)28-20-11-9-19(27)10-12-20/h5-12,15,29H,3-4,13-14,16H2,1-2H3,(H,28,33)
InChIKeyNSUAESZFZHYVHU-UHFFFAOYSA-N
XLogP4.87
TPSA98.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(2,3,4,5-Tetrahydro-1,3-dimethyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl thiophen-3-ylcarbamate
CID 44574165
3-[2-(4-Ethoxycarbonyl-piperazin-1-yl)-acetylamino]-6-methyl-1H-indole-2-carboxylic acid methyl ester
CID 3348880
N-(4-fluorophenyl)-2-[4-(1-methyl-2,4-dioxo-3-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide
CID 11510702
N-(4-fluorophenyl)-2-[4-(3-methyl-2,4-dioxo-1-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide
CID 11612118
2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(4-fluorophenyl)acetamide
CID 11677313
[4-(2,3,4,5-Tetrahydro-1,3-dimethyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl phenylcarbamate
CID 44574117
[4-(2,3,4,5-Tetrahydro-1,3-dimethyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl-4-fluorophenylcarbamate
CID 44574118
[4-(2,3,4,5-Tetrahydro-1,3-dimethyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl thiophen-2-ylcarbamate
CID 44574166
[4-(2,3,4,5-Tetrahydro-1,3-dimethyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl pyridin-2-ylcarbamate
CID 44574167
[4-(2,3,4,5-Tetrahydro-1,3-dimethyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl furan-2-ylcarbamate
CID 44574168
[4-(2,3,4,5-Tetrahydro-1,3-dimethyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl 4-phenylpiperazine-1-carboxylate
CID 44574191
[4-(2,3,4,5-Tetrahydro-1,3-dimethyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl-3,4-dihydroisoquinoline-2(1H)-carboxylate
CID 44574192

Frequently Asked Questions

What is the IUPAC name of [4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl N-(4-fluorophenyl)carbamate?
The IUPAC name of [4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl N-(4-fluorophenyl)carbamate (CID 44574222) is [4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl N-(4-fluorophenyl)carbamate.
What is the SMILES notation for [4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl N-(4-fluorophenyl)carbamate?
The canonical SMILES for [4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl N-(4-fluorophenyl)carbamate is CCCn1c(=O)c2[nH]c(-c3ccc(COC(=O)Nc4ccc(F)cc4)cc3)cc2n(CCC)c1=O.
What is the InChIKey of [4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl N-(4-fluorophenyl)carbamate?
The InChIKey is NSUAESZFZHYVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O4/c1-3-13-30-22-15-21(29-23(22)24(32)31(14-4-2)26(30)34)18-7-5-17(6-8-18)16-35-25(33)28-20-11-9-19(27)10-12-20/h5-12,15,29H,3-4,13-14,16H2,1-2H3,(H,28,33).
What are the key properties of [4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl N-(4-fluorophenyl)carbamate?
[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl N-(4-fluorophenyl)carbamate has a molecular weight of 478.52 g/mol, XLogP of 4.87, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl N-(4-fluorophenyl)carbamate is sourced from PubChem (CID 44574222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).