1,3-dimethyl-6-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione

C24H25N7O4 — CID 44451491

IUPAC1,3-dimethyl-6-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCN1C2=C(C(=O)N(C1=O)C)NC(=C2)C3=CC=C(C=C3)OCC(=O)N4CCN(CC4)C5=NC=CC=N5
InChIInChI=1S/C24H25N7O4/c1-28-19-14-18(27-21(19)22(33)29(2)24(28)34)16-4-6-17(7-5-16)35-15-20(32)30-10-12-31(13-11-30)23-25-8-3-9-26-23/h3-9,14,27H,10-13,15H2,1-2H3
InChIKeyOQBCAYIGBJHTLB-UHFFFAOYSA-N
MW475.50 g/mol
LogP1.30
Rot. Bonds5

About 1,3-dimethyl-6-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione

1,3-dimethyl-6-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 44451491) has the molecular formula C24H25N7O4 and a molecular weight of 475.50 g/mol. Its IUPAC name is 1,3-dimethyl-6-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3-dimethyl-6-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
PubChem CID44451491
Molecular FormulaC24H25N7O4
Molecular Weight475.50 g/mol
Exact Mass475.20
IUPAC Name1,3-dimethyl-6-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCN1C2=C(C(=O)N(C1=O)C)NC(=C2)C3=CC=C(C=C3)OCC(=O)N4CCN(CC4)C5=NC=CC=N5
InChIInChI=1S/C24H25N7O4/c1-28-19-14-18(27-21(19)22(33)29(2)24(28)34)16-4-6-17(7-5-16)35-15-20(32)30-10-12-31(13-11-30)23-25-8-3-9-26-23/h3-9,14,27H,10-13,15H2,1-2H3
InChIKeyOQBCAYIGBJHTLB-UHFFFAOYSA-N
XLogP1.30
TPSA115.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity791

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.50
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1,3-dimethyl-6-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione with MolForge

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Related Compounds

Mrs-1706
CID 5139184
1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-7-pyrimidin-4-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
CID 15958720
Piperazine, 1-(3-((1-methylethyl)amino)-2-pyridinyl)-4-((6-(phenylmethoxy)-1H-indol-2-yl)carbonyl)-
CID 453392
N-(2-hydroxyethyl)-2-(4-(1-methyl-2,4-dioxo-3-propyl-2,3,4,5-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy)acetamide
CID 44583036
3-[2-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-6,7-dihydro-4H-furo[3,2-c]pyridin-5-yl]-3-oxopropanenitrile
CID 72202249
3-(5-ethylfuran-2-yl)-2-(5-pyridin-2-ylpyrimidin-2-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
CID 141492943
(3S)-3-(5-ethylfuran-2-yl)-2-(5-pyridin-2-ylpyrimidin-2-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
CID 141492999
(3R)-3-(5-ethylfuran-2-yl)-2-(5-pyridin-2-ylpyrimidin-2-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
CID 141493000
3-methyl-2-[[(3R,5R)-1-methyl-5-(4-phenylmethoxyphenyl)piperidin-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 155520495
2-[2-(3-methoxyphenyl)pyrimidin-4-yl]-1'-prop-2-enoylspiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one
CID 156621361
6-(4-Methoxy-phenyl)-3-{3-[4-(2-methoxy-phenyl)-piperazin-1-yl]-propyl}-1,5-dihydro-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 44399581
N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-5-[[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]pyridine-2-carboxamide
CID 127040231

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-6-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 1,3-dimethyl-6-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione (CID 44451491) is 1,3-dimethyl-6-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1,3-dimethyl-6-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 1,3-dimethyl-6-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione is CN1C2=C(C(=O)N(C1=O)C)NC(=C2)C3=CC=C(C=C3)OCC(=O)N4CCN(CC4)C5=NC=CC=N5.
What is the InChIKey of 1,3-dimethyl-6-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The InChIKey is OQBCAYIGBJHTLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O4/c1-28-19-14-18(27-21(19)22(33)29(2)24(28)34)16-4-6-17(7-5-16)35-15-20(32)30-10-12-31(13-11-30)23-25-8-3-9-26-23/h3-9,14,27H,10-13,15H2,1-2H3.
What are the key properties of 1,3-dimethyl-6-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
1,3-dimethyl-6-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione has a molecular weight of 475.50 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-6-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 44451491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).