1,3-dimethyl-6-[4-[2-(4-oxo-2-phenylchromen-6-yl)oxyethyl]piperazin-1-yl]pyrimidine-2,4-dione;oxalic acid

C29H30N4O9 — CID 19898762

IUPAC1,3-dimethyl-6-[4-[2-(4-oxo-2-phenylchromen-6-yl)oxyethyl]piperazin-1-yl]pyrimidine-2,4-dione;oxalic acid
SMILESCn1c(N2CCN(CCOc3ccc4oc(-c5ccccc5)cc(=O)c4c3)CC2)cc(=O)n(C)c1=O.O=C(O)C(=O)O
InChIInChI=1S/C27H28N4O5.C2H2O4/c1-28-25(18-26(33)29(2)27(28)34)31-12-10-30(11-13-31)14-15-35-20-8-9-23-21(16-20)22(32)17-24(36-23)19-6-4-3-5-7-19;3-1(4)2(5)6/h3-9,16-18H,10-15H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyZVLVULULIPPINI-UHFFFAOYSA-N
MW578.58 g/mol
LogP1.21
Rot. Bonds6

About 1,3-dimethyl-6-[4-[2-(4-oxo-2-phenylchromen-6-yl)oxyethyl]piperazin-1-yl]pyrimidine-2,4-dione;oxalic acid

1,3-dimethyl-6-[4-[2-(4-oxo-2-phenylchromen-6-yl)oxyethyl]piperazin-1-yl]pyrimidine-2,4-dione;oxalic acid (PubChem CID 19898762) has the molecular formula C29H30N4O9 and a molecular weight of 578.58 g/mol. Its IUPAC name is 1,3-dimethyl-6-[4-[2-(4-oxo-2-phenylchromen-6-yl)oxyethyl]piperazin-1-yl]pyrimidine-2,4-dione;oxalic acid.

Molecular Properties

Compound Name1,3-dimethyl-6-[4-[2-(4-oxo-2-phenylchromen-6-yl)oxyethyl]piperazin-1-yl]pyrimidine-2,4-dione;oxalic acid
PubChem CID19898762
Molecular FormulaC29H30N4O9
Molecular Weight578.58 g/mol
Exact Mass578.20
IUPAC Name1,3-dimethyl-6-[4-[2-(4-oxo-2-phenylchromen-6-yl)oxyethyl]piperazin-1-yl]pyrimidine-2,4-dione;oxalic acid
SMILESCn1c(N2CCN(CCOc3ccc4oc(-c5ccccc5)cc(=O)c4c3)CC2)cc(=O)n(C)c1=O.O=C(O)C(=O)O
InChIInChI=1S/C27H28N4O5.C2H2O4/c1-28-25(18-26(33)29(2)27(28)34)31-12-10-30(11-13-31)14-15-35-20-8-9-23-21(16-20)22(32)17-24(36-23)19-6-4-3-5-7-19;3-1(4)2(5)6/h3-9,16-18H,10-15H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyZVLVULULIPPINI-UHFFFAOYSA-N
XLogP1.21
TPSA164.52 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.58
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1,3-dimethyl-6-[4-[3-(4-oxo-2-phenylchromen-6-yl)oxypropyl]piperazin-1-yl]pyrimidine-2,4-dione
CID 19898763
6-(3-bromopropoxy)-2-phenylchromen-4-one
CID 139992556
7-(2-morpholin-4-ylethoxy)-2-phenylchromen-4-one
CID 162359717
6-[2-(dimethylamino)ethoxy]-2-phenylchromen-4-one
CID 14982949
6-[4-[2-(2-acetylphenoxy)ethyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione
CID 19012090
6-(aminomethoxy)-2-phenylchromen-4-one
CID 174632980
6-(chloromethoxy)-2-phenylchromen-4-one
CID 174619447
5-hydroxy-1-methyl-2-[(4-oxo-2-phenylchromen-6-yl)oxymethyl]pyridin-4-one
CID 11014249
6-[4-[4-(4-chlorophenoxy)butyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione
CID 19012121
6-[6-[2-hydroxyethyl(methyl)amino]hexoxy]-2-phenylchromen-4-one
CID 14982977
6-(6-piperidin-1-ylhexoxy)-2-pyridin-4-ylchromen-4-one
CID 14983050
3-[1-[6-(4-oxo-2-phenylchromen-6-yl)oxyhexyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 14982983

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-6-[4-[2-(4-oxo-2-phenylchromen-6-yl)oxyethyl]piperazin-1-yl]pyrimidine-2,4-dione;oxalic acid?
The IUPAC name of 1,3-dimethyl-6-[4-[2-(4-oxo-2-phenylchromen-6-yl)oxyethyl]piperazin-1-yl]pyrimidine-2,4-dione;oxalic acid (CID 19898762) is 1,3-dimethyl-6-[4-[2-(4-oxo-2-phenylchromen-6-yl)oxyethyl]piperazin-1-yl]pyrimidine-2,4-dione;oxalic acid.
What is the SMILES notation for 1,3-dimethyl-6-[4-[2-(4-oxo-2-phenylchromen-6-yl)oxyethyl]piperazin-1-yl]pyrimidine-2,4-dione;oxalic acid?
The canonical SMILES for 1,3-dimethyl-6-[4-[2-(4-oxo-2-phenylchromen-6-yl)oxyethyl]piperazin-1-yl]pyrimidine-2,4-dione;oxalic acid is Cn1c(N2CCN(CCOc3ccc4oc(-c5ccccc5)cc(=O)c4c3)CC2)cc(=O)n(C)c1=O.O=C(O)C(=O)O.
What is the InChIKey of 1,3-dimethyl-6-[4-[2-(4-oxo-2-phenylchromen-6-yl)oxyethyl]piperazin-1-yl]pyrimidine-2,4-dione;oxalic acid?
The InChIKey is ZVLVULULIPPINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O5.C2H2O4/c1-28-25(18-26(33)29(2)27(28)34)31-12-10-30(11-13-31)14-15-35-20-8-9-23-21(16-20)22(32)17-24(36-23)19-6-4-3-5-7-19;3-1(4)2(5)6/h3-9,16-18H,10-15H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 1,3-dimethyl-6-[4-[2-(4-oxo-2-phenylchromen-6-yl)oxyethyl]piperazin-1-yl]pyrimidine-2,4-dione;oxalic acid?
1,3-dimethyl-6-[4-[2-(4-oxo-2-phenylchromen-6-yl)oxyethyl]piperazin-1-yl]pyrimidine-2,4-dione;oxalic acid has a molecular weight of 578.58 g/mol, XLogP of 1.21, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-6-[4-[2-(4-oxo-2-phenylchromen-6-yl)oxyethyl]piperazin-1-yl]pyrimidine-2,4-dione;oxalic acid is sourced from PubChem (CID 19898762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).