N-[[4-chloro-3-[4-[(2Z)-5-fluoro-1-iminopenta-2,4-dien-2-yl]-6-methylidene-1H-pyrimidin-2-yl]phenyl]methyl]-3-methylbut-1-en-2-amine

C22H24ClFN4 — CID 166797898

About N-[[4-chloro-3-[4-[(2Z)-5-fluoro-1-iminopenta-2,4-dien-2-yl]-6-methylidene-1H-pyrimidin-2-yl]phenyl]methyl]-3-methylbut-1-en-2-amine

N-[[4-chloro-3-[4-[(2Z)-5-fluoro-1-iminopenta-2,4-dien-2-yl]-6-methylidene-1H-pyrimidin-2-yl]phenyl]methyl]-3-methylbut-1-en-2-amine (PubChem CID 166797898) has the molecular formula C22H24ClFN4 and a molecular weight of 398.91 g/mol. Its IUPAC name is N-[[4-chloro-3-[4-[(2Z)-5-fluoro-1-iminopenta-2,4-dien-2-yl]-6-methylidene-1H-pyrimidin-2-yl]phenyl]methyl]-3-methylbut-1-en-2-amine.

Molecular Properties

• Compound Name: N-[[4-chloro-3-[4-[(2Z)-5-fluoro-1-iminopenta-2,4-dien-2-yl]-6-methylidene-1H-pyrimidin-2-yl]phenyl]methyl]-3-methylbut-1-en-2-amine
• PubChem CID: 166797898
• Molecular Formula: C22H24ClFN4
• Molecular Weight: 398.91 g/mol
• Exact Mass: 398.17
• IUPAC Name: N-[[4-chloro-3-[4-[(2Z)-5-fluoro-1-iminopenta-2,4-dien-2-yl]-6-methylidene-1H-pyrimidin-2-yl]phenyl]methyl]-3-methylbut-1-en-2-amine
• SMILES: [H]/N=C/C(=C\C=CF)C1=CC(=C)NC(c2cc(CNC(=C)C(C)C)ccc2Cl)=N1
• InChI: InChI=1S/C22H24ClFN4/c1-14(2)16(4)26-13-17-7-8-20(23)19(11-17)22-27-15(3)10-21(28-22)18(12-25)6-5-9-24/h5-12,14,25-26H,3-4,13H2,1-2H3,(H,27,28)/b9-5?,18-6+,25-12+
• InChIKey: HCUYLDKXARQILX-TUFQGYKPSA-N
• XLogP: 5.41
• TPSA: 60.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.91
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-[4-[(2Z)-5-fluoro-1-iminopenta-2,4-dien-2-yl]-6-methylidene-1H-pyrimidin-2-yl]phenyl]methyl]-3-methylbut-1-en-2-amine?

The IUPAC name of N-[[4-chloro-3-[4-[(2Z)-5-fluoro-1-iminopenta-2,4-dien-2-yl]-6-methylidene-1H-pyrimidin-2-yl]phenyl]methyl]-3-methylbut-1-en-2-amine (CID 166797898) is N-[[4-chloro-3-[4-[(2Z)-5-fluoro-1-iminopenta-2,4-dien-2-yl]-6-methylidene-1H-pyrimidin-2-yl]phenyl]methyl]-3-methylbut-1-en-2-amine.

What is the SMILES notation for N-[[4-chloro-3-[4-[(2Z)-5-fluoro-1-iminopenta-2,4-dien-2-yl]-6-methylidene-1H-pyrimidin-2-yl]phenyl]methyl]-3-methylbut-1-en-2-amine?

The canonical SMILES for N-[[4-chloro-3-[4-[(2Z)-5-fluoro-1-iminopenta-2,4-dien-2-yl]-6-methylidene-1H-pyrimidin-2-yl]phenyl]methyl]-3-methylbut-1-en-2-amine is [H]/N=C/C(=C\C=CF)C1=CC(=C)NC(c2cc(CNC(=C)C(C)C)ccc2Cl)=N1.

What is the InChIKey of N-[[4-chloro-3-[4-[(2Z)-5-fluoro-1-iminopenta-2,4-dien-2-yl]-6-methylidene-1H-pyrimidin-2-yl]phenyl]methyl]-3-methylbut-1-en-2-amine?

The InChIKey is HCUYLDKXARQILX-TUFQGYKPSA-N. The full InChI is InChI=1S/C22H24ClFN4/c1-14(2)16(4)26-13-17-7-8-20(23)19(11-17)22-27-15(3)10-21(28-22)18(12-25)6-5-9-24/h5-12,14,25-26H,3-4,13H2,1-2H3,(H,27,28)/b9-5?,18-6+,25-12+.

What are the key properties of N-[[4-chloro-3-[4-[(2Z)-5-fluoro-1-iminopenta-2,4-dien-2-yl]-6-methylidene-1H-pyrimidin-2-yl]phenyl]methyl]-3-methylbut-1-en-2-amine?

N-[[4-chloro-3-[4-[(2Z)-5-fluoro-1-iminopenta-2,4-dien-2-yl]-6-methylidene-1H-pyrimidin-2-yl]phenyl]methyl]-3-methylbut-1-en-2-amine has a molecular weight of 398.91 g/mol, XLogP of 5.41, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-chloro-3-[4-[(2Z)-5-fluoro-1-iminopenta-2,4-dien-2-yl]-6-methylidene-1H-pyrimidin-2-yl]phenyl]methyl]-3-methylbut-1-en-2-amine is sourced from PubChem (CID 166797898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).