1,3-dimethyl-6-[4-[3-(4-oxo-2-phenylchromen-6-yl)oxypropyl]piperazin-1-yl]pyrimidine-2,4-dione

C28H30N4O5 — CID 19898763

IUPAC1,3-dimethyl-6-[4-[3-(4-oxo-2-phenylchromen-6-yl)oxypropyl]piperazin-1-yl]pyrimidine-2,4-dione
SMILESCn1c(N2CCN(CCCOc3ccc4oc(-c5ccccc5)cc(=O)c4c3)CC2)cc(=O)n(C)c1=O
InChIInChI=1S/C28H30N4O5/c1-29-26(19-27(34)30(2)28(29)35)32-14-12-31(13-15-32)11-6-16-36-21-9-10-24-22(17-21)23(33)18-25(37-24)20-7-4-3-5-8-20/h3-5,7-10,17-19H,6,11-16H2,1-2H3
InChIKeyFBVNCLXOBBXROT-UHFFFAOYSA-N
MW502.57 g/mol
LogP2.45
Rot. Bonds7

About 1,3-dimethyl-6-[4-[3-(4-oxo-2-phenylchromen-6-yl)oxypropyl]piperazin-1-yl]pyrimidine-2,4-dione

1,3-dimethyl-6-[4-[3-(4-oxo-2-phenylchromen-6-yl)oxypropyl]piperazin-1-yl]pyrimidine-2,4-dione (PubChem CID 19898763) has the molecular formula C28H30N4O5 and a molecular weight of 502.57 g/mol. Its IUPAC name is 1,3-dimethyl-6-[4-[3-(4-oxo-2-phenylchromen-6-yl)oxypropyl]piperazin-1-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3-dimethyl-6-[4-[3-(4-oxo-2-phenylchromen-6-yl)oxypropyl]piperazin-1-yl]pyrimidine-2,4-dione
PubChem CID19898763
Molecular FormulaC28H30N4O5
Molecular Weight502.57 g/mol
Exact Mass502.22
IUPAC Name1,3-dimethyl-6-[4-[3-(4-oxo-2-phenylchromen-6-yl)oxypropyl]piperazin-1-yl]pyrimidine-2,4-dione
SMILESCn1c(N2CCN(CCCOc3ccc4oc(-c5ccccc5)cc(=O)c4c3)CC2)cc(=O)n(C)c1=O
InChIInChI=1S/C28H30N4O5/c1-29-26(19-27(34)30(2)28(29)35)32-14-12-31(13-15-32)11-6-16-36-21-9-10-24-22(17-21)23(33)18-25(37-24)20-7-4-3-5-8-20/h3-5,7-10,17-19H,6,11-16H2,1-2H3
InChIKeyFBVNCLXOBBXROT-UHFFFAOYSA-N
XLogP2.45
TPSA89.92 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.57
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1,3-dimethyl-6-[4-[2-(4-oxo-2-phenylchromen-6-yl)oxyethyl]piperazin-1-yl]pyrimidine-2,4-dione;oxalic acid
CID 19898762
6-(3-bromopropoxy)-2-phenylchromen-4-one
CID 139992556
6-[4-[3-(3-chlorophenoxy)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione
CID 10385868
6-[2-(dimethylamino)ethoxy]-2-phenylchromen-4-one
CID 14982949
1,3-dimethyl-6-[4-[3-[4-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]pyrimidine-2,4-dione
CID 19012156
6-(chloromethoxy)-2-phenylchromen-4-one
CID 174619447
6-(aminomethoxy)-2-phenylchromen-4-one
CID 174632980
6-[4-[4-(4-chlorophenoxy)butyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione
CID 19012121
6-(6-piperidin-1-ylhexoxy)-2-pyridin-4-ylchromen-4-one
CID 14983050
7-(2-morpholin-4-ylethoxy)-2-phenylchromen-4-one
CID 162359717
6-[4-[3-(2-chlorophenoxy)propyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione;hydrochloride
CID 19011810
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-[3-(4-oxo-2-phenylchromen-6-yl)oxypropyl]piperazin-1-yl]pyrimidine-2,4-dione?
The IUPAC name of 1,3-dimethyl-6-[4-[3-(4-oxo-2-phenylchromen-6-yl)oxypropyl]piperazin-1-yl]pyrimidine-2,4-dione (CID 19898763) is 1,3-dimethyl-6-[4-[3-(4-oxo-2-phenylchromen-6-yl)oxypropyl]piperazin-1-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1,3-dimethyl-6-[4-[3-(4-oxo-2-phenylchromen-6-yl)oxypropyl]piperazin-1-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1,3-dimethyl-6-[4-[3-(4-oxo-2-phenylchromen-6-yl)oxypropyl]piperazin-1-yl]pyrimidine-2,4-dione is Cn1c(N2CCN(CCCOc3ccc4oc(-c5ccccc5)cc(=O)c4c3)CC2)cc(=O)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-6-[4-[3-(4-oxo-2-phenylchromen-6-yl)oxypropyl]piperazin-1-yl]pyrimidine-2,4-dione?
The InChIKey is FBVNCLXOBBXROT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O5/c1-29-26(19-27(34)30(2)28(29)35)32-14-12-31(13-15-32)11-6-16-36-21-9-10-24-22(17-21)23(33)18-25(37-24)20-7-4-3-5-8-20/h3-5,7-10,17-19H,6,11-16H2,1-2H3.
What are the key properties of 1,3-dimethyl-6-[4-[3-(4-oxo-2-phenylchromen-6-yl)oxypropyl]piperazin-1-yl]pyrimidine-2,4-dione?
1,3-dimethyl-6-[4-[3-(4-oxo-2-phenylchromen-6-yl)oxypropyl]piperazin-1-yl]pyrimidine-2,4-dione has a molecular weight of 502.57 g/mol, XLogP of 2.45, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-6-[4-[3-(4-oxo-2-phenylchromen-6-yl)oxypropyl]piperazin-1-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 19898763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).