5-[[4-chloro-3-(3-methylhexa-1,4-dien-3-yl)phenyl]methyl]-4-(2-fluoro-3-methylbut-3-en-2-yl)-2-(1H-pyrazol-4-ylamino)-1H-pyrimidin-6-one

C26H29ClFN5O — CID 137057548

About 5-[[4-chloro-3-(3-methylhexa-1,4-dien-3-yl)phenyl]methyl]-4-(2-fluoro-3-methylbut-3-en-2-yl)-2-(1H-pyrazol-4-ylamino)-1H-pyrimidin-6-one

5-[[4-chloro-3-(3-methylhexa-1,4-dien-3-yl)phenyl]methyl]-4-(2-fluoro-3-methylbut-3-en-2-yl)-2-(1H-pyrazol-4-ylamino)-1H-pyrimidin-6-one (PubChem CID 137057548) has the molecular formula C26H29ClFN5O and a molecular weight of 482.00 g/mol. Its IUPAC name is 5-[[4-chloro-3-(3-methylhexa-1,4-dien-3-yl)phenyl]methyl]-4-(2-fluoro-3-methylbut-3-en-2-yl)-2-(1H-pyrazol-4-ylamino)-1H-pyrimidin-6-one.

Molecular Properties

• Compound Name: 5-[[4-chloro-3-(3-methylhexa-1,4-dien-3-yl)phenyl]methyl]-4-(2-fluoro-3-methylbut-3-en-2-yl)-2-(1H-pyrazol-4-ylamino)-1H-pyrimidin-6-one
• PubChem CID: 137057548
• Molecular Formula: C26H29ClFN5O
• Molecular Weight: 482.00 g/mol
• Exact Mass: 481.20
• IUPAC Name: 5-[[4-chloro-3-(3-methylhexa-1,4-dien-3-yl)phenyl]methyl]-4-(2-fluoro-3-methylbut-3-en-2-yl)-2-(1H-pyrazol-4-ylamino)-1H-pyrimidin-6-one
• SMILES: C=CC(C)(C=CC)c1cc(Cc2c(C(C)(F)C(=C)C)nc(Nc3cn[nH]c3)[nH]c2=O)ccc1Cl
• InChI: InChI=1S/C26H29ClFN5O/c1-7-11-25(5,8-2)20-13-17(9-10-21(20)27)12-19-22(26(6,28)16(3)4)32-24(33-23(19)34)31-18-14-29-30-15-18/h7-11,13-15H,2-3,12H2,1,4-6H3,(H,29,30)(H2,31,32,33,34)
• InChIKey: OKRXTBIFULMCMD-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 86.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.00
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-chloro-3-(3-methylhexa-1,4-dien-3-yl)phenyl]methyl]-4-(2-fluoro-3-methylbut-3-en-2-yl)-2-(1H-pyrazol-4-ylamino)-1H-pyrimidin-6-one?

The IUPAC name of 5-[[4-chloro-3-(3-methylhexa-1,4-dien-3-yl)phenyl]methyl]-4-(2-fluoro-3-methylbut-3-en-2-yl)-2-(1H-pyrazol-4-ylamino)-1H-pyrimidin-6-one (CID 137057548) is 5-[[4-chloro-3-(3-methylhexa-1,4-dien-3-yl)phenyl]methyl]-4-(2-fluoro-3-methylbut-3-en-2-yl)-2-(1H-pyrazol-4-ylamino)-1H-pyrimidin-6-one.

What is the SMILES notation for 5-[[4-chloro-3-(3-methylhexa-1,4-dien-3-yl)phenyl]methyl]-4-(2-fluoro-3-methylbut-3-en-2-yl)-2-(1H-pyrazol-4-ylamino)-1H-pyrimidin-6-one?

The canonical SMILES for 5-[[4-chloro-3-(3-methylhexa-1,4-dien-3-yl)phenyl]methyl]-4-(2-fluoro-3-methylbut-3-en-2-yl)-2-(1H-pyrazol-4-ylamino)-1H-pyrimidin-6-one is C=CC(C)(C=CC)c1cc(Cc2c(C(C)(F)C(=C)C)nc(Nc3cn[nH]c3)[nH]c2=O)ccc1Cl.

What is the InChIKey of 5-[[4-chloro-3-(3-methylhexa-1,4-dien-3-yl)phenyl]methyl]-4-(2-fluoro-3-methylbut-3-en-2-yl)-2-(1H-pyrazol-4-ylamino)-1H-pyrimidin-6-one?

The InChIKey is OKRXTBIFULMCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClFN5O/c1-7-11-25(5,8-2)20-13-17(9-10-21(20)27)12-19-22(26(6,28)16(3)4)32-24(33-23(19)34)31-18-14-29-30-15-18/h7-11,13-15H,2-3,12H2,1,4-6H3,(H,29,30)(H2,31,32,33,34).

What are the key properties of 5-[[4-chloro-3-(3-methylhexa-1,4-dien-3-yl)phenyl]methyl]-4-(2-fluoro-3-methylbut-3-en-2-yl)-2-(1H-pyrazol-4-ylamino)-1H-pyrimidin-6-one?

5-[[4-chloro-3-(3-methylhexa-1,4-dien-3-yl)phenyl]methyl]-4-(2-fluoro-3-methylbut-3-en-2-yl)-2-(1H-pyrazol-4-ylamino)-1H-pyrimidin-6-one has a molecular weight of 482.00 g/mol, XLogP of 6.26, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-chloro-3-(3-methylhexa-1,4-dien-3-yl)phenyl]methyl]-4-(2-fluoro-3-methylbut-3-en-2-yl)-2-(1H-pyrazol-4-ylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 137057548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).