3-[[4-(4-aminophenyl)-2-pyridinyl]methyl]-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;ethane;ethene;(Z)-pent-2-ene

C30H42N4O6 — CID 142312423

About 3-[[4-(4-aminophenyl)-2-pyridinyl]methyl]-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;ethane;ethene;(Z)-pent-2-ene

3-[[4-(4-aminophenyl)-2-pyridinyl]methyl]-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;ethane;ethene;(Z)-pent-2-ene (PubChem CID 142312423) has the molecular formula C30H42N4O6 and a molecular weight of 554.69 g/mol. Its IUPAC name is 3-[[4-(4-aminophenyl)-2-pyridinyl]methyl]-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;ethane;ethene;(Z)-pent-2-ene.

Molecular Properties

• Compound Name: 3-[[4-(4-aminophenyl)-2-pyridinyl]methyl]-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;ethane;ethene;(Z)-pent-2-ene
• PubChem CID: 142312423
• Molecular Formula: C30H42N4O6
• Molecular Weight: 554.69 g/mol
• Exact Mass: 554.31
• IUPAC Name: 3-[[4-(4-aminophenyl)-2-pyridinyl]methyl]-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;ethane;ethene;(Z)-pent-2-ene
• SMILES: C/C=C\CC.C=C.CC.Nc1ccc(-c2ccnc(Cn3c(=O)ccn(C4OC(CO)C(O)C4O)c3=O)c2)cc1
• InChI: InChI=1S/C21H22N4O6.C5H10.C2H6.C2H4/c22-14-3-1-12(2-4-14)13-5-7-23-15(9-13)10-25-17(27)6-8-24(21(25)30)20-19(29)18(28)16(11-26)31-20;1-3-5-4-2;2*1-2/h1-9,16,18-20,26,28-29H,10-11,22H2;3,5H,4H2,1-2H3;1-2H3;1-2H2/b;5-3-
• InChIKey: KXCGUHHBGCTACL-YQCBKESXSA-N
• XLogP: 3.11
• TPSA: 152.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.69
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-aminophenyl)-2-pyridinyl]methyl]-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;ethane;ethene;(Z)-pent-2-ene?

The IUPAC name of 3-[[4-(4-aminophenyl)-2-pyridinyl]methyl]-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;ethane;ethene;(Z)-pent-2-ene (CID 142312423) is 3-[[4-(4-aminophenyl)-2-pyridinyl]methyl]-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;ethane;ethene;(Z)-pent-2-ene.

What is the SMILES notation for 3-[[4-(4-aminophenyl)-2-pyridinyl]methyl]-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;ethane;ethene;(Z)-pent-2-ene?

The canonical SMILES for 3-[[4-(4-aminophenyl)-2-pyridinyl]methyl]-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;ethane;ethene;(Z)-pent-2-ene is C/C=C\CC.C=C.CC.Nc1ccc(-c2ccnc(Cn3c(=O)ccn(C4OC(CO)C(O)C4O)c3=O)c2)cc1.

What is the InChIKey of 3-[[4-(4-aminophenyl)-2-pyridinyl]methyl]-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;ethane;ethene;(Z)-pent-2-ene?

The InChIKey is KXCGUHHBGCTACL-YQCBKESXSA-N. The full InChI is InChI=1S/C21H22N4O6.C5H10.C2H6.C2H4/c22-14-3-1-12(2-4-14)13-5-7-23-15(9-13)10-25-17(27)6-8-24(21(25)30)20-19(29)18(28)16(11-26)31-20;1-3-5-4-2;2*1-2/h1-9,16,18-20,26,28-29H,10-11,22H2;3,5H,4H2,1-2H3;1-2H3;1-2H2/b;5-3-;;.

What are the key properties of 3-[[4-(4-aminophenyl)-2-pyridinyl]methyl]-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;ethane;ethene;(Z)-pent-2-ene?

3-[[4-(4-aminophenyl)-2-pyridinyl]methyl]-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;ethane;ethene;(Z)-pent-2-ene has a molecular weight of 554.69 g/mol, XLogP of 3.11, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(4-aminophenyl)-2-pyridinyl]methyl]-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;ethane;ethene;(Z)-pent-2-ene is sourced from PubChem (CID 142312423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).