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

C24H21ClF3N3O4 — CID 118863767

IUPAC5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenyl]pyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCn1c(=O)n(CCCO)c(=O)c2c1cc(-c1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C24H21ClF3N3O4/c1-29-20-13-19(16-4-2-5-18(12-16)35-24(26,27)28)31(14-15-6-8-17(25)9-7-15)21(20)22(33)30(23(29)34)10-3-11-32/h2,4-9,12-13,32H,3,10-11,14H2,1H3
InChIKeyCMPHYZVPOZWALP-UHFFFAOYSA-N
MW507.90 g/mol
LogP4.15
Rot. Bonds7

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

5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenyl]pyrrolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 118863767) has the molecular formula C24H21ClF3N3O4 and a molecular weight of 507.90 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenyl]pyrrolo[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenyl]pyrrolo[3,2-d]pyrimidine-2,4-dione
PubChem CID118863767
Molecular FormulaC24H21ClF3N3O4
Molecular Weight507.90 g/mol
Exact Mass507.12
IUPAC Name5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenyl]pyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCn1c(=O)n(CCCO)c(=O)c2c1cc(-c1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C24H21ClF3N3O4/c1-29-20-13-19(16-4-2-5-18(12-16)35-24(26,27)28)31(14-15-6-8-17(25)9-7-15)21(20)22(33)30(23(29)34)10-3-11-32/h2,4-9,12-13,32H,3,10-11,14H2,1H3
InChIKeyCMPHYZVPOZWALP-UHFFFAOYSA-N
XLogP4.15
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.90
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(3-Hydroxypropyl)-1,5,7-trimethyl-6-[3-(trifluoromethoxy)phenyl]pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 118863776
5-[(4-Chlorophenyl)methyl]-3-(3-hydroxypropyl)-1,7-dimethyl-6-[3-(trifluoromethoxy)phenyl]pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 118863780
3-(3-hydroxypropyl)-1,7-dimethyl-6-[3-(trifluoromethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 118871740
3-(3-Hydroxypropyl)-1,5-dimethyl-6-[3-(trifluoromethoxy)phenyl]pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 118871742
6-(4-Chloro-phenyl)-3-{2-[4-(2-methoxy-phenyl)-piperazin-1-yl]-ethyl}-1,5-dihydro-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 11454443
3-Benzyl-1-[(2-chlorophenyl)methyl]-8-methoxy-5-methyl-1H,2H,3H,4H,5H-pyrimido[5,4-B]indole-2,4-dione
CID 16021899
3-(5-Chloro-2-methylphenyl)-1-[(4-fluorophenyl)methyl]-8-methoxy-5-methyl-1H,2H,3H,4H,5H-pyrimido[5,4-B]indole-2,4-dione
CID 16022088
3-(3-chlorophenyl)-8-methoxy-5-methyl-1-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-1H,2H,3H,4H,5H-pyrimido[5,4-b]indole-2,4-dione
CID 16022121
8-Methoxy-5-methyl-3-(2-methylphenyl)-1-{[3-(trifluoromethyl)phenyl]methyl}-1H,2H,3H,4H,5H-pyrimido[5,4-B]indole-2,4-dione
CID 16022159
6-[(4-Chlorophenyl)methoxy]-1,3,5-trimethylpyrrolo[3,2-d]pyrimidine-2,4-dione
CID 71561482
6-[[4-Chloro-3-(trifluoromethyl)phenyl]methoxy]-1,3,5-trimethylpyrrolo[3,2-d]pyrimidine-2,4-dione
CID 71561483
6-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3,5-trimethylpyrrolo[3,2-d]pyrimidine-2,4-dione
CID 71562929

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenyl]pyrrolo[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenyl]pyrrolo[3,2-d]pyrimidine-2,4-dione (CID 118863767) is 5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenyl]pyrrolo[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenyl]pyrrolo[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenyl]pyrrolo[3,2-d]pyrimidine-2,4-dione is Cn1c(=O)n(CCCO)c(=O)c2c1cc(-c1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1.
What is the InChIKey of 5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenyl]pyrrolo[3,2-d]pyrimidine-2,4-dione?
The InChIKey is CMPHYZVPOZWALP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF3N3O4/c1-29-20-13-19(16-4-2-5-18(12-16)35-24(26,27)28)31(14-15-6-8-17(25)9-7-15)21(20)22(33)30(23(29)34)10-3-11-32/h2,4-9,12-13,32H,3,10-11,14H2,1H3.
What are the key properties of 5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenyl]pyrrolo[3,2-d]pyrimidine-2,4-dione?
5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenyl]pyrrolo[3,2-d]pyrimidine-2,4-dione has a molecular weight of 507.90 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenyl]pyrrolo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 118863767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).