4-(4-fluorophenyl)-N-methyl-6-propan-2-yl-5-prop-2-enylpyrimidin-2-amine;N-[4-(4-fluorophenyl)-6-propan-2-yl-5-prop-2-enylpyrimidin-2-yl]-N-methylmethanesulfonamide

C35H42F2N6O2S — CID 157369073

About 4-(4-fluorophenyl)-N-methyl-6-propan-2-yl-5-prop-2-enylpyrimidin-2-amine;N-[4-(4-fluorophenyl)-6-propan-2-yl-5-prop-2-enylpyrimidin-2-yl]-N-methylmethanesulfonamide

4-(4-fluorophenyl)-N-methyl-6-propan-2-yl-5-prop-2-enylpyrimidin-2-amine;N-[4-(4-fluorophenyl)-6-propan-2-yl-5-prop-2-enylpyrimidin-2-yl]-N-methylmethanesulfonamide (PubChem CID 157369073) has the molecular formula C35H42F2N6O2S and a molecular weight of 648.82 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-N-methyl-6-propan-2-yl-5-prop-2-enylpyrimidin-2-amine;N-[4-(4-fluorophenyl)-6-propan-2-yl-5-prop-2-enylpyrimidin-2-yl]-N-methylmethanesulfonamide.

Molecular Properties

• Compound Name: 4-(4-fluorophenyl)-N-methyl-6-propan-2-yl-5-prop-2-enylpyrimidin-2-amine;N-[4-(4-fluorophenyl)-6-propan-2-yl-5-prop-2-enylpyrimidin-2-yl]-N-methylmethanesulfonamide
• PubChem CID: 157369073
• Molecular Formula: C35H42F2N6O2S
• Molecular Weight: 648.82 g/mol
• Exact Mass: 648.31
• IUPAC Name: 4-(4-fluorophenyl)-N-methyl-6-propan-2-yl-5-prop-2-enylpyrimidin-2-amine;N-[4-(4-fluorophenyl)-6-propan-2-yl-5-prop-2-enylpyrimidin-2-yl]-N-methylmethanesulfonamide
• SMILES: C=CCc1c(-c2ccc(F)cc2)nc(N(C)S(C)(=O)=O)nc1C(C)C.C=CCc1c(-c2ccc(F)cc2)nc(NC)nc1C(C)C
• InChI: InChI=1S/C18H22FN3O2S.C17H20FN3/c1-6-7-15-16(12(2)3)20-18(22(4)25(5,23)24)21-17(15)13-8-10-14(19)11-9-13;1-5-6-14-15(11(2)3)20-17(19-4)21-16(14)12-7-9-13(18)10-8-12/h6,8-12H,1,7H2,2-5H3;5,7-11H,1,6H2,2-4H3,(H,19,20,21)
• InChIKey: BJNPNYZLCSGHEN-UHFFFAOYSA-N
• XLogP: 7.71
• TPSA: 100.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.82
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-N-methyl-6-propan-2-yl-5-prop-2-enylpyrimidin-2-amine;N-[4-(4-fluorophenyl)-6-propan-2-yl-5-prop-2-enylpyrimidin-2-yl]-N-methylmethanesulfonamide?

The IUPAC name of 4-(4-fluorophenyl)-N-methyl-6-propan-2-yl-5-prop-2-enylpyrimidin-2-amine;N-[4-(4-fluorophenyl)-6-propan-2-yl-5-prop-2-enylpyrimidin-2-yl]-N-methylmethanesulfonamide (CID 157369073) is 4-(4-fluorophenyl)-N-methyl-6-propan-2-yl-5-prop-2-enylpyrimidin-2-amine;N-[4-(4-fluorophenyl)-6-propan-2-yl-5-prop-2-enylpyrimidin-2-yl]-N-methylmethanesulfonamide.

What is the SMILES notation for 4-(4-fluorophenyl)-N-methyl-6-propan-2-yl-5-prop-2-enylpyrimidin-2-amine;N-[4-(4-fluorophenyl)-6-propan-2-yl-5-prop-2-enylpyrimidin-2-yl]-N-methylmethanesulfonamide?

The canonical SMILES for 4-(4-fluorophenyl)-N-methyl-6-propan-2-yl-5-prop-2-enylpyrimidin-2-amine;N-[4-(4-fluorophenyl)-6-propan-2-yl-5-prop-2-enylpyrimidin-2-yl]-N-methylmethanesulfonamide is C=CCc1c(-c2ccc(F)cc2)nc(N(C)S(C)(=O)=O)nc1C(C)C.C=CCc1c(-c2ccc(F)cc2)nc(NC)nc1C(C)C.

What is the InChIKey of 4-(4-fluorophenyl)-N-methyl-6-propan-2-yl-5-prop-2-enylpyrimidin-2-amine;N-[4-(4-fluorophenyl)-6-propan-2-yl-5-prop-2-enylpyrimidin-2-yl]-N-methylmethanesulfonamide?

The InChIKey is BJNPNYZLCSGHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O2S.C17H20FN3/c1-6-7-15-16(12(2)3)20-18(22(4)25(5,23)24)21-17(15)13-8-10-14(19)11-9-13;1-5-6-14-15(11(2)3)20-17(19-4)21-16(14)12-7-9-13(18)10-8-12/h6,8-12H,1,7H2,2-5H3;5,7-11H,1,6H2,2-4H3,(H,19,20,21).

What are the key properties of 4-(4-fluorophenyl)-N-methyl-6-propan-2-yl-5-prop-2-enylpyrimidin-2-amine;N-[4-(4-fluorophenyl)-6-propan-2-yl-5-prop-2-enylpyrimidin-2-yl]-N-methylmethanesulfonamide?

4-(4-fluorophenyl)-N-methyl-6-propan-2-yl-5-prop-2-enylpyrimidin-2-amine;N-[4-(4-fluorophenyl)-6-propan-2-yl-5-prop-2-enylpyrimidin-2-yl]-N-methylmethanesulfonamide has a molecular weight of 648.82 g/mol, XLogP of 7.71, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-fluorophenyl)-N-methyl-6-propan-2-yl-5-prop-2-enylpyrimidin-2-amine;N-[4-(4-fluorophenyl)-6-propan-2-yl-5-prop-2-enylpyrimidin-2-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 157369073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).