7-(3-chlorophenyl)-5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methylpyrrolo[3,2-d]pyrimidine-2,4-dione

C23H21Cl2N3O3 — CID 118863789

IUPAC7-(3-chlorophenyl)-5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methylpyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCn1c(=O)n(CCCO)c(=O)c2c1c(-c1cccc(Cl)c1)cn2Cc1ccc(Cl)cc1
InChIInChI=1S/C23H21Cl2N3O3/c1-26-20-19(16-4-2-5-18(25)12-16)14-27(13-15-6-8-17(24)9-7-15)21(20)22(30)28(23(26)31)10-3-11-29/h2,4-9,12,14,29H,3,10-11,13H2,1H3
InChIKeyLJHZMLXPYMJZPI-UHFFFAOYSA-N
MW458.35 g/mol
LogP3.91
Rot. Bonds6

About 7-(3-chlorophenyl)-5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methylpyrrolo[3,2-d]pyrimidine-2,4-dione

7-(3-chlorophenyl)-5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methylpyrrolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 118863789) has the molecular formula C23H21Cl2N3O3 and a molecular weight of 458.35 g/mol. Its IUPAC name is 7-(3-chlorophenyl)-5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methylpyrrolo[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name7-(3-chlorophenyl)-5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methylpyrrolo[3,2-d]pyrimidine-2,4-dione
PubChem CID118863789
Molecular FormulaC23H21Cl2N3O3
Molecular Weight458.35 g/mol
Exact Mass457.10
IUPAC Name7-(3-chlorophenyl)-5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methylpyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCn1c(=O)n(CCCO)c(=O)c2c1c(-c1cccc(Cl)c1)cn2Cc1ccc(Cl)cc1
InChIInChI=1S/C23H21Cl2N3O3/c1-26-20-19(16-4-2-5-18(25)12-16)14-27(13-15-6-8-17(24)9-7-15)21(20)22(30)28(23(26)31)10-3-11-29/h2,4-9,12,14,29H,3,10-11,13H2,1H3
InChIKeyLJHZMLXPYMJZPI-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

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)-6-(3-chlorophenyl)-3-(3-hydroxypropyl)-1-methyl-1H-pyrrolo[3,2-d]pyrimidine-2,4(3H,5H)-dione
CID 118863775
6-(3-chlorophenyl)-3-(3-hydroxypropyl)-5-isopentyl-1-methylpyrido[3,4-d]pyrimidine-2,4(1H,3H)-dione
CID 118874990
5-(4-chlorobenzyl)-3-(3-hydroxypropyl)-6-(2-isopropylphenyl)-1-methylpyrido[3,4-d]pyrimidine-2,4(1H,3H)-dione
CID 118875024
6-(4-chlorophenyl)-3-(3-hydroxypropyl)-5-isopentyl-1-methylpyrido[3,4-d]pyrimidine-2,4(1H,3H)-dione
CID 118875317
6-benzyl-5-(4-chlorophenyl)-1,3-dimethyl-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione
CID 1249969
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
3-[2-[4-(2-Chlorophenyl)piperazin-1-yl]ethyl]-7-phenyl-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione
CID 53379402
7-(4-Chlorophenyl)-3-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione
CID 53379403
6-[(E)-2-(4-chlorophenyl)ethenyl]-1,3-diethyl-5-methylpyrrolo[3,2-d]pyrimidine-2,4-dione
CID 71561477
6-[(E)-2-(4-chlorophenyl)ethenyl]-5-ethyl-1,3-dimethylpyrrolo[3,2-d]pyrimidine-2,4-dione
CID 71563302

Frequently Asked Questions

What is the IUPAC name of 7-(3-chlorophenyl)-5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methylpyrrolo[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 7-(3-chlorophenyl)-5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methylpyrrolo[3,2-d]pyrimidine-2,4-dione (CID 118863789) is 7-(3-chlorophenyl)-5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methylpyrrolo[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 7-(3-chlorophenyl)-5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methylpyrrolo[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 7-(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)c2c1c(-c1cccc(Cl)c1)cn2Cc1ccc(Cl)cc1.
What is the InChIKey of 7-(3-chlorophenyl)-5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methylpyrrolo[3,2-d]pyrimidine-2,4-dione?
The InChIKey is LJHZMLXPYMJZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2N3O3/c1-26-20-19(16-4-2-5-18(25)12-16)14-27(13-15-6-8-17(24)9-7-15)21(20)22(30)28(23(26)31)10-3-11-29/h2,4-9,12,14,29H,3,10-11,13H2,1H3.
What are the key properties of 7-(3-chlorophenyl)-5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methylpyrrolo[3,2-d]pyrimidine-2,4-dione?
7-(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 7-(3-chlorophenyl)-5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methylpyrrolo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 118863789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).