6-[(3E,5E)-4,7-dichloro-6-methylhepta-1,3,5-trien-2-yl]sulfanyl-3-methyl-1-propan-2-yl-4-(pyridin-4-ylmethoxymethyl)-4H-pyrimidin-2-one

C23H29Cl2N3O2S — CID 142142589

About 6-[(3E,5E)-4,7-dichloro-6-methylhepta-1,3,5-trien-2-yl]sulfanyl-3-methyl-1-propan-2-yl-4-(pyridin-4-ylmethoxymethyl)-4H-pyrimidin-2-one

6-[(3E,5E)-4,7-dichloro-6-methylhepta-1,3,5-trien-2-yl]sulfanyl-3-methyl-1-propan-2-yl-4-(pyridin-4-ylmethoxymethyl)-4H-pyrimidin-2-one (PubChem CID 142142589) has the molecular formula C23H29Cl2N3O2S and a molecular weight of 482.48 g/mol. Its IUPAC name is 6-[(3E,5E)-4,7-dichloro-6-methylhepta-1,3,5-trien-2-yl]sulfanyl-3-methyl-1-propan-2-yl-4-(pyridin-4-ylmethoxymethyl)-4H-pyrimidin-2-one.

Molecular Properties

• Compound Name: 6-[(3E,5E)-4,7-dichloro-6-methylhepta-1,3,5-trien-2-yl]sulfanyl-3-methyl-1-propan-2-yl-4-(pyridin-4-ylmethoxymethyl)-4H-pyrimidin-2-one
• PubChem CID: 142142589
• Molecular Formula: C23H29Cl2N3O2S
• Molecular Weight: 482.48 g/mol
• Exact Mass: 481.14
• IUPAC Name: 6-[(3E,5E)-4,7-dichloro-6-methylhepta-1,3,5-trien-2-yl]sulfanyl-3-methyl-1-propan-2-yl-4-(pyridin-4-ylmethoxymethyl)-4H-pyrimidin-2-one
• SMILES: C=C(/C=C(Cl)\C=C(/C)CCl)SC1=CC(COCc2ccncc2)N(C)C(=O)N1C(C)C
• InChI: InChI=1S/C23H29Cl2N3O2S/c1-16(2)28-22(31-18(4)11-20(25)10-17(3)13-24)12-21(27(5)23(28)29)15-30-14-19-6-8-26-9-7-19/h6-12,16,21H,4,13-15H2,1-3,5H3/b17-10+,20-11+
• InChIKey: WJUWTHVITGSDSS-ZQYNSYCHSA-N
• XLogP: 6.14
• TPSA: 45.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.48
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(3E,5E)-4,7-dichloro-6-methylhepta-1,3,5-trien-2-yl]sulfanyl-3-methyl-1-propan-2-yl-4-(pyridin-4-ylmethoxymethyl)-4H-pyrimidin-2-one?

The IUPAC name of 6-[(3E,5E)-4,7-dichloro-6-methylhepta-1,3,5-trien-2-yl]sulfanyl-3-methyl-1-propan-2-yl-4-(pyridin-4-ylmethoxymethyl)-4H-pyrimidin-2-one (CID 142142589) is 6-[(3E,5E)-4,7-dichloro-6-methylhepta-1,3,5-trien-2-yl]sulfanyl-3-methyl-1-propan-2-yl-4-(pyridin-4-ylmethoxymethyl)-4H-pyrimidin-2-one.

What is the SMILES notation for 6-[(3E,5E)-4,7-dichloro-6-methylhepta-1,3,5-trien-2-yl]sulfanyl-3-methyl-1-propan-2-yl-4-(pyridin-4-ylmethoxymethyl)-4H-pyrimidin-2-one?

The canonical SMILES for 6-[(3E,5E)-4,7-dichloro-6-methylhepta-1,3,5-trien-2-yl]sulfanyl-3-methyl-1-propan-2-yl-4-(pyridin-4-ylmethoxymethyl)-4H-pyrimidin-2-one is C=C(/C=C(Cl)\C=C(/C)CCl)SC1=CC(COCc2ccncc2)N(C)C(=O)N1C(C)C.

What is the InChIKey of 6-[(3E,5E)-4,7-dichloro-6-methylhepta-1,3,5-trien-2-yl]sulfanyl-3-methyl-1-propan-2-yl-4-(pyridin-4-ylmethoxymethyl)-4H-pyrimidin-2-one?

The InChIKey is WJUWTHVITGSDSS-ZQYNSYCHSA-N. The full InChI is InChI=1S/C23H29Cl2N3O2S/c1-16(2)28-22(31-18(4)11-20(25)10-17(3)13-24)12-21(27(5)23(28)29)15-30-14-19-6-8-26-9-7-19/h6-12,16,21H,4,13-15H2,1-3,5H3/b17-10+,20-11+.

What are the key properties of 6-[(3E,5E)-4,7-dichloro-6-methylhepta-1,3,5-trien-2-yl]sulfanyl-3-methyl-1-propan-2-yl-4-(pyridin-4-ylmethoxymethyl)-4H-pyrimidin-2-one?

6-[(3E,5E)-4,7-dichloro-6-methylhepta-1,3,5-trien-2-yl]sulfanyl-3-methyl-1-propan-2-yl-4-(pyridin-4-ylmethoxymethyl)-4H-pyrimidin-2-one has a molecular weight of 482.48 g/mol, XLogP of 6.14, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3E,5E)-4,7-dichloro-6-methylhepta-1,3,5-trien-2-yl]sulfanyl-3-methyl-1-propan-2-yl-4-(pyridin-4-ylmethoxymethyl)-4H-pyrimidin-2-one is sourced from PubChem (CID 142142589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).