(E)-but-2-enedioic acid;6-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethylamino]-1,3-dimethyl-5-phenylpyrimidine-2,4-dione

C27H32N4O8 — CID 70584701

IUPAC(E)-but-2-enedioic acid;6-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethylamino]-1,3-dimethyl-5-phenylpyrimidine-2,4-dione
SMILESCn1c(NCCNCC(O)COc2ccccc2)c(-c2ccccc2)c(=O)n(C)c1=O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C23H28N4O4.C4H4O4/c1-26-21(20(17-9-5-3-6-10-17)22(29)27(2)23(26)30)25-14-13-24-15-18(28)16-31-19-11-7-4-8-12-19;5-3(6)1-2-4(7)8/h3-12,18,24-25,28H,13-16H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyLYTAOKBVLYYSQO-WLHGVMLRSA-N
MW540.57 g/mol
LogP0.90
Rot. Bonds12

About (E)-but-2-enedioic acid;6-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethylamino]-1,3-dimethyl-5-phenylpyrimidine-2,4-dione

(E)-but-2-enedioic acid;6-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethylamino]-1,3-dimethyl-5-phenylpyrimidine-2,4-dione (PubChem CID 70584701) has the molecular formula C27H32N4O8 and a molecular weight of 540.57 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;6-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethylamino]-1,3-dimethyl-5-phenylpyrimidine-2,4-dione.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;6-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethylamino]-1,3-dimethyl-5-phenylpyrimidine-2,4-dione
PubChem CID70584701
Molecular FormulaC27H32N4O8
Molecular Weight540.57 g/mol
Exact Mass540.22
IUPAC Name(E)-but-2-enedioic acid;6-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethylamino]-1,3-dimethyl-5-phenylpyrimidine-2,4-dione
SMILESCn1c(NCCNCC(O)COc2ccccc2)c(-c2ccccc2)c(=O)n(C)c1=O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C23H28N4O4.C4H4O4/c1-26-21(20(17-9-5-3-6-10-17)22(29)27(2)23(26)30)25-14-13-24-15-18(28)16-31-19-11-7-4-8-12-19;5-3(6)1-2-4(7)8/h3-12,18,24-25,28H,13-16H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyLYTAOKBVLYYSQO-WLHGVMLRSA-N
XLogP0.90
TPSA172.12 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.57
LogP ≤ 50.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-4-[1-[2-[(1,3-dimethyl-2,6-dioxo-5-phenylpyrimidin-4-yl)amino]ethylamino]-3-phenoxypropan-2-yl]oxy-4-oxobut-2-enoic acid
CID 70454392
6-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethylamino]-1,3,5-trimethylpyrimidine-2,4-dione
CID 12818859
5-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethylamino]-1,2,4-trimethylpyrazol-3-one
CID 12818856
(2S)-1-phenoxy-3-[2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethylamino]propan-2-ol
CID 76959364
(2R)-1-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-phenoxypropan-2-ol
CID 7037801
7-[(2-hydroxy-3-phenoxypropyl)amino]heptanoic acid
CID 3304910
bis[1-phenoxy-3-[2-[(1,2,4-trimethyl-5-oxopyrazol-3-yl)amino]ethylamino]propan-2-yl] oxalate
CID 70454204
1-[2-(2,6-dichloroanilino)ethylamino]-3-phenoxypropan-2-ol
CID 3054449
(2S)-1-[2-(benzylamino)ethylamino]-3-phenoxypropan-2-ol
CID 129389592
6-[2-[[2-hydroxy-3-(4-pentoxyphenoxy)propyl]amino]ethylamino]-1,3-dimethylpyrimidine-2,4-dione
CID 23349133
N-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]-2-phenoxyacetamide;oxalic acid
CID 13030874
N-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]-2-methylbenzamide
CID 70545546

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;6-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethylamino]-1,3-dimethyl-5-phenylpyrimidine-2,4-dione?
The IUPAC name of (E)-but-2-enedioic acid;6-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethylamino]-1,3-dimethyl-5-phenylpyrimidine-2,4-dione (CID 70584701) is (E)-but-2-enedioic acid;6-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethylamino]-1,3-dimethyl-5-phenylpyrimidine-2,4-dione.
What is the SMILES notation for (E)-but-2-enedioic acid;6-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethylamino]-1,3-dimethyl-5-phenylpyrimidine-2,4-dione?
The canonical SMILES for (E)-but-2-enedioic acid;6-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethylamino]-1,3-dimethyl-5-phenylpyrimidine-2,4-dione is Cn1c(NCCNCC(O)COc2ccccc2)c(-c2ccccc2)c(=O)n(C)c1=O.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;6-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethylamino]-1,3-dimethyl-5-phenylpyrimidine-2,4-dione?
The InChIKey is LYTAOKBVLYYSQO-WLHGVMLRSA-N. The full InChI is InChI=1S/C23H28N4O4.C4H4O4/c1-26-21(20(17-9-5-3-6-10-17)22(29)27(2)23(26)30)25-14-13-24-15-18(28)16-31-19-11-7-4-8-12-19;5-3(6)1-2-4(7)8/h3-12,18,24-25,28H,13-16H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;6-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethylamino]-1,3-dimethyl-5-phenylpyrimidine-2,4-dione?
(E)-but-2-enedioic acid;6-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethylamino]-1,3-dimethyl-5-phenylpyrimidine-2,4-dione has a molecular weight of 540.57 g/mol, XLogP of 0.90, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;6-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethylamino]-1,3-dimethyl-5-phenylpyrimidine-2,4-dione is sourced from PubChem (CID 70584701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).