6-(3-chlorophenyl)-5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methylpyrrolo[3,2-d]pyrimidine-2,4-dione

C23H21Cl2N3O3 — CID 118863775

IUPAC6-(3-chlorophenyl)-5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methylpyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCn1c(=O)n(CCCO)c(=O)c2c1cc(-c1cccc(Cl)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C23H21Cl2N3O3/c1-26-20-13-19(16-4-2-5-18(25)12-16)28(14-15-6-8-17(24)9-7-15)21(20)22(30)27(23(26)31)10-3-11-29/h2,4-9,12-13,29H,3,10-11,14H2,1H3
InChIKeyQWYCBTXTDKTYIG-UHFFFAOYSA-N
MW458.35 g/mol
LogP3.91
Rot. Bonds6

About 6-(3-chlorophenyl)-5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methylpyrrolo[3,2-d]pyrimidine-2,4-dione

6-(3-chlorophenyl)-5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methylpyrrolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 118863775) has the molecular formula C23H21Cl2N3O3 and a molecular weight of 458.35 g/mol. Its IUPAC name is 6-(3-chlorophenyl)-5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methylpyrrolo[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(3-chlorophenyl)-5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methylpyrrolo[3,2-d]pyrimidine-2,4-dione
PubChem CID118863775
Molecular FormulaC23H21Cl2N3O3
Molecular Weight458.35 g/mol
Exact Mass457.10
IUPAC Name6-(3-chlorophenyl)-5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methylpyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCn1c(=O)n(CCCO)c(=O)c2c1cc(-c1cccc(Cl)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C23H21Cl2N3O3/c1-26-20-13-19(16-4-2-5-18(25)12-16)28(14-15-6-8-17(24)9-7-15)21(20)22(30)27(23(26)31)10-3-11-29/h2,4-9,12-13,29H,3,10-11,14H2,1H3
InChIKeyQWYCBTXTDKTYIG-UHFFFAOYSA-N
XLogP3.91
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.35
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-(2-Chloro-phenyl)-3-{2-[4-(2-chloro-phenyl)-piperazin-1-yl]-ethyl}-1,5-dihydro-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 11420321
5-(4-chlorobenzyl)-3-(3-hydroxypropyl)-1,7-dimethyl-1H-pyrrolo[3,2-d]pyrimidine-2,4(3H,5H)-dione
CID 118863773
5-(4-chlorobenzyl)-7-(3-chlorophenyl)-3-(3-hydroxypropyl)-1-methyl-1H-pyrrolo[3,2-d]pyrimidine-2,4(3H,5H)-dione
CID 118863789
6-benzyl-5-(4-chlorophenyl)-1,3-dimethyl-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione
CID 1249969
5-Methyl-6-phenyl-1,3-dipropyl-1,5-dihydro-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 10019225
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
6-(4-Chloro-phenyl)-3-{2-[4-(2-chloro-phenyl)-piperazin-1-yl]-ethyl}-1,5-dihydro-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 11237063
3-{3-[4-(2-Chloro-phenyl)-piperazin-1-yl]-propyl}-6-phenyl-1,5-dihydro-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 11305801
3-{3-[4-(2-Chloro-phenyl)-piperazin-1-yl]-propyl}-6-p-tolyl-1,5-dihydro-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 11408953
3-(2-(4-(2-chlorophenyl)piperazin-1-yl)ethyl)-6-p-tolyl-1H-pyrrolo[3,2-d]pyrimidine-2,4(3H,5H)-dione
CID 11751611
6-Butyl-5-(4-chlorophenyl)-1,3-dimethyl-1H,2H,3H,4H,6H-pyrrolo[3,4-D]pyrimidine-2,4-dione
CID 16013290
5-(2-Chlorophenyl)-6-[(4-chlorophenyl)methyl]-1,3-dimethyl-1H,2H,3H,4H,6H-pyrrolo[3,4-D]pyrimidine-2,4-dione
CID 16013295

Frequently Asked Questions

What is the IUPAC name of 6-(3-chlorophenyl)-5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methylpyrrolo[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 6-(3-chlorophenyl)-5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methylpyrrolo[3,2-d]pyrimidine-2,4-dione (CID 118863775) is 6-(3-chlorophenyl)-5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methylpyrrolo[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-(3-chlorophenyl)-5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methylpyrrolo[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-(3-chlorophenyl)-5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methylpyrrolo[3,2-d]pyrimidine-2,4-dione is Cn1c(=O)n(CCCO)c(=O)c2c1cc(-c1cccc(Cl)c1)n2Cc1ccc(Cl)cc1.
What is the InChIKey of 6-(3-chlorophenyl)-5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methylpyrrolo[3,2-d]pyrimidine-2,4-dione?
The InChIKey is QWYCBTXTDKTYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2N3O3/c1-26-20-13-19(16-4-2-5-18(25)12-16)28(14-15-6-8-17(24)9-7-15)21(20)22(30)27(23(26)31)10-3-11-29/h2,4-9,12-13,29H,3,10-11,14H2,1H3.
What are the key properties of 6-(3-chlorophenyl)-5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methylpyrrolo[3,2-d]pyrimidine-2,4-dione?
6-(3-chlorophenyl)-5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methylpyrrolo[3,2-d]pyrimidine-2,4-dione has a molecular weight of 458.35 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chlorophenyl)-5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methylpyrrolo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 118863775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).