3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-6-(4-phenoxyphenyl)-1,7-dihydropyrrolo[2,3-d]pyrimidine-2,4-dione

C31H31N5O4 — CID 56672148

IUPAC3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-6-(4-phenoxyphenyl)-1,7-dihydropyrrolo[2,3-d]pyrimidine-2,4-dione
SMILESCOc1ccccc1N1CCN(CCn2c(=O)[nH]c3[nH]c(-c4ccc(Oc5ccccc5)cc4)cc3c2=O)CC1
InChIInChI=1S/C31H31N5O4/c1-39-28-10-6-5-9-27(28)35-18-15-34(16-19-35)17-20-36-30(37)25-21-26(32-29(25)33-31(36)38)22-11-13-24(14-12-22)40-23-7-3-2-4-8-23/h2-14,21,32H,15-20H2,1H3,(H,33,38)
InChIKeyFWMFZQATXSJORR-UHFFFAOYSA-N
MW537.62 g/mol
LogP4.31
Rot. Bonds8

About 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-6-(4-phenoxyphenyl)-1,7-dihydropyrrolo[2,3-d]pyrimidine-2,4-dione

3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-6-(4-phenoxyphenyl)-1,7-dihydropyrrolo[2,3-d]pyrimidine-2,4-dione (PubChem CID 56672148) has the molecular formula C31H31N5O4 and a molecular weight of 537.62 g/mol. Its IUPAC name is 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-6-(4-phenoxyphenyl)-1,7-dihydropyrrolo[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-6-(4-phenoxyphenyl)-1,7-dihydropyrrolo[2,3-d]pyrimidine-2,4-dione
PubChem CID56672148
Molecular FormulaC31H31N5O4
Molecular Weight537.62 g/mol
Exact Mass537.24
IUPAC Name3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-6-(4-phenoxyphenyl)-1,7-dihydropyrrolo[2,3-d]pyrimidine-2,4-dione
SMILESCOc1ccccc1N1CCN(CCn2c(=O)[nH]c3[nH]c(-c4ccc(Oc5ccccc5)cc4)cc3c2=O)CC1
InChIInChI=1S/C31H31N5O4/c1-39-28-10-6-5-9-27(28)35-18-15-34(16-19-35)17-20-36-30(37)25-21-26(32-29(25)33-31(36)38)22-11-13-24(14-12-22)40-23-7-3-2-4-8-23/h2-14,21,32H,15-20H2,1H3,(H,33,38)
InChIKeyFWMFZQATXSJORR-UHFFFAOYSA-N
XLogP4.31
TPSA95.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.62
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-6-(4-phenoxyphenyl)-1,7-dihydropyrrolo[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-6-(4-phenoxyphenyl)-1,7-dihydropyrrolo[2,3-d]pyrimidine-2,4-dione (CID 56672148) is 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-6-(4-phenoxyphenyl)-1,7-dihydropyrrolo[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-6-(4-phenoxyphenyl)-1,7-dihydropyrrolo[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-6-(4-phenoxyphenyl)-1,7-dihydropyrrolo[2,3-d]pyrimidine-2,4-dione is COc1ccccc1N1CCN(CCn2c(=O)[nH]c3[nH]c(-c4ccc(Oc5ccccc5)cc4)cc3c2=O)CC1.
What is the InChIKey of 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-6-(4-phenoxyphenyl)-1,7-dihydropyrrolo[2,3-d]pyrimidine-2,4-dione?
The InChIKey is FWMFZQATXSJORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O4/c1-39-28-10-6-5-9-27(28)35-18-15-34(16-19-35)17-20-36-30(37)25-21-26(32-29(25)33-31(36)38)22-11-13-24(14-12-22)40-23-7-3-2-4-8-23/h2-14,21,32H,15-20H2,1H3,(H,33,38).
What are the key properties of 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-6-(4-phenoxyphenyl)-1,7-dihydropyrrolo[2,3-d]pyrimidine-2,4-dione?
3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-6-(4-phenoxyphenyl)-1,7-dihydropyrrolo[2,3-d]pyrimidine-2,4-dione has a molecular weight of 537.62 g/mol, XLogP of 4.31, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-6-(4-phenoxyphenyl)-1,7-dihydropyrrolo[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 56672148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).