[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl 4-(3-chlorophenyl)piperazine-1-carboxylate

C30H34ClN5O4 — CID 44574254

IUPAC[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl 4-(3-chlorophenyl)piperazine-1-carboxylate
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(COC(=O)N4CCN(c5cccc(Cl)c5)CC4)cc3)cc2n(CCC)c1=O
InChIInChI=1S/C30H34ClN5O4/c1-3-12-35-26-19-25(32-27(26)28(37)36(13-4-2)29(35)38)22-10-8-21(9-11-22)20-40-30(39)34-16-14-33(15-17-34)24-7-5-6-23(31)18-24/h5-11,18-19,32H,3-4,12-17,20H2,1-2H3
InChIKeySSIOBYFRODJHEE-UHFFFAOYSA-N
MW564.09 g/mol
LogP5.09
Rot. Bonds8

About [4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl 4-(3-chlorophenyl)piperazine-1-carboxylate

[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl 4-(3-chlorophenyl)piperazine-1-carboxylate (PubChem CID 44574254) has the molecular formula C30H34ClN5O4 and a molecular weight of 564.09 g/mol. Its IUPAC name is [4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl 4-(3-chlorophenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Name[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl 4-(3-chlorophenyl)piperazine-1-carboxylate
PubChem CID44574254
Molecular FormulaC30H34ClN5O4
Molecular Weight564.09 g/mol
Exact Mass563.23
IUPAC Name[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl 4-(3-chlorophenyl)piperazine-1-carboxylate
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(COC(=O)N4CCN(c5cccc(Cl)c5)CC4)cc3)cc2n(CCC)c1=O
InChIInChI=1S/C30H34ClN5O4/c1-3-12-35-26-19-25(32-27(26)28(37)36(13-4-2)29(35)38)22-10-8-21(9-11-22)20-40-30(39)34-16-14-33(15-17-34)24-7-5-6-23(31)18-24/h5-11,18-19,32H,3-4,12-17,20H2,1-2H3
InChIKeySSIOBYFRODJHEE-UHFFFAOYSA-N
XLogP5.09
TPSA92.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.09
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl 4-(3-chlorophenyl)piperazine-1-carboxylate with MolForge

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Related Compounds

6-(2-Chloro-phenyl)-3-{2-[4-(2-methoxy-phenyl)-piperazin-1-yl]-ethyl}-1,5-dihydro-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 11179094
[4-(2,3,4,5-Tetrahydro-2,4-dioxo-1,3-dipropyl-1H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl 4-fluorophenylcarbamate
CID 44574222
6-[4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 44451075
6-[4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]-1,3-dimethyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 44451330
[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 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 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
[4-(2,3,4,5-Tetrahydro-1,3-dimethyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl benzylcarbamate
CID 44574193
[4-(2,3,4,5-Tetrahydro-2,4-dioxo-1,3-dipropyl-1H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl pyrazin-2-ylcarbamate
CID 44574225
3-{2-[4-(2-Chloro-phenyl)-piperazin-1-yl]-ethyl}-6-phenyl-1,5-dihydro-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 11166828

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 4-(3-chlorophenyl)piperazine-1-carboxylate?
The IUPAC name of [4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl 4-(3-chlorophenyl)piperazine-1-carboxylate (CID 44574254) is [4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl 4-(3-chlorophenyl)piperazine-1-carboxylate.
What is the SMILES notation for [4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl 4-(3-chlorophenyl)piperazine-1-carboxylate?
The canonical SMILES for [4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl 4-(3-chlorophenyl)piperazine-1-carboxylate is CCCn1c(=O)c2[nH]c(-c3ccc(COC(=O)N4CCN(c5cccc(Cl)c5)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 4-(3-chlorophenyl)piperazine-1-carboxylate?
The InChIKey is SSIOBYFRODJHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN5O4/c1-3-12-35-26-19-25(32-27(26)28(37)36(13-4-2)29(35)38)22-10-8-21(9-11-22)20-40-30(39)34-16-14-33(15-17-34)24-7-5-6-23(31)18-24/h5-11,18-19,32H,3-4,12-17,20H2,1-2H3.
What are the key properties of [4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl 4-(3-chlorophenyl)piperazine-1-carboxylate?
[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl 4-(3-chlorophenyl)piperazine-1-carboxylate has a molecular weight of 564.09 g/mol, XLogP of 5.09, 8 rotatable bonds, 1 hydrogen bond donors, and 7 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 4-(3-chlorophenyl)piperazine-1-carboxylate is sourced from PubChem (CID 44574254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).