N-(2-chloro-5-fluoropyrimidin-4-yl)-2-methyl-1H-indol-5-amine;2,4-dichloro-5-fluoropyrimidine;N-[5-fluoro-2-[(3-methoxyphenyl)methyl]pyrimidin-4-yl]-2-methyl-1H-indol-5-amine;methane;2-methyl-1H-indol-5-amine

C48H44Cl3F3N12O — CID 158159193

About N-(2-chloro-5-fluoropyrimidin-4-yl)-2-methyl-1H-indol-5-amine;2,4-dichloro-5-fluoropyrimidine;N-[5-fluoro-2-[(3-methoxyphenyl)methyl]pyrimidin-4-yl]-2-methyl-1H-indol-5-amine;methane;2-methyl-1H-indol-5-amine

N-(2-chloro-5-fluoropyrimidin-4-yl)-2-methyl-1H-indol-5-amine;2,4-dichloro-5-fluoropyrimidine;N-[5-fluoro-2-[(3-methoxyphenyl)methyl]pyrimidin-4-yl]-2-methyl-1H-indol-5-amine;methane;2-methyl-1H-indol-5-amine (PubChem CID 158159193) has the molecular formula C48H44Cl3F3N12O and a molecular weight of 968.32 g/mol. Its IUPAC name is N-(2-chloro-5-fluoropyrimidin-4-yl)-2-methyl-1H-indol-5-amine;2,4-dichloro-5-fluoropyrimidine;N-[5-fluoro-2-[(3-methoxyphenyl)methyl]pyrimidin-4-yl]-2-methyl-1H-indol-5-amine;methane;2-methyl-1H-indol-5-amine.

Molecular Properties

• Compound Name: N-(2-chloro-5-fluoropyrimidin-4-yl)-2-methyl-1H-indol-5-amine;2,4-dichloro-5-fluoropyrimidine;N-[5-fluoro-2-[(3-methoxyphenyl)methyl]pyrimidin-4-yl]-2-methyl-1H-indol-5-amine;methane;2-methyl-1H-indol-5-amine
• PubChem CID: 158159193
• Molecular Formula: C48H44Cl3F3N12O
• Molecular Weight: 968.32 g/mol
• Exact Mass: 966.28
• IUPAC Name: N-(2-chloro-5-fluoropyrimidin-4-yl)-2-methyl-1H-indol-5-amine;2,4-dichloro-5-fluoropyrimidine;N-[5-fluoro-2-[(3-methoxyphenyl)methyl]pyrimidin-4-yl]-2-methyl-1H-indol-5-amine;methane;2-methyl-1H-indol-5-amine
• SMILES: C.COc1cccc(Cc2ncc(F)c(Nc3ccc4[nH]c(C)cc4c3)n2)c1.Cc1cc2cc(N)ccc2[nH]1.Cc1cc2cc(Nc3nc(Cl)ncc3F)ccc2[nH]1.Fc1cnc(Cl)nc1Cl
• InChI: InChI=1S/C21H19FN4O.C13H10ClFN4.C9H10N2.C4HCl2FN2.CH4/c1-13-8-15-11-16(6-7-19(15)24-13)25-21-18(22)12-23-20(26-21)10-14-4-3-5-17(9-14)27-2;1-7-4-8-5-9(2-3-11(8)17-7)18-12-10(15)6-16-13(14)19-12;1-6-4-7-5-8(10)2-3-9(7)11-6;5-3-2(7)1-8-4(6)9-3;/h3-9,11-12,24H,10H2,1-2H3,(H,23,25,26);2-6,17H,1H3,(H,16,18,19);2-5,11H,10H2,1H3;1H;1H4
• InChIKey: FWBGDGKJYZBVJT-UHFFFAOYSA-N
• XLogP: 13.17
• TPSA: 184.02 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	968.32
LogP ≤ 5	13.17
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-fluoropyrimidin-4-yl)-2-methyl-1H-indol-5-amine;2,4-dichloro-5-fluoropyrimidine;N-[5-fluoro-2-[(3-methoxyphenyl)methyl]pyrimidin-4-yl]-2-methyl-1H-indol-5-amine;methane;2-methyl-1H-indol-5-amine?

The IUPAC name of N-(2-chloro-5-fluoropyrimidin-4-yl)-2-methyl-1H-indol-5-amine;2,4-dichloro-5-fluoropyrimidine;N-[5-fluoro-2-[(3-methoxyphenyl)methyl]pyrimidin-4-yl]-2-methyl-1H-indol-5-amine;methane;2-methyl-1H-indol-5-amine (CID 158159193) is N-(2-chloro-5-fluoropyrimidin-4-yl)-2-methyl-1H-indol-5-amine;2,4-dichloro-5-fluoropyrimidine;N-[5-fluoro-2-[(3-methoxyphenyl)methyl]pyrimidin-4-yl]-2-methyl-1H-indol-5-amine;methane;2-methyl-1H-indol-5-amine.

What is the SMILES notation for N-(2-chloro-5-fluoropyrimidin-4-yl)-2-methyl-1H-indol-5-amine;2,4-dichloro-5-fluoropyrimidine;N-[5-fluoro-2-[(3-methoxyphenyl)methyl]pyrimidin-4-yl]-2-methyl-1H-indol-5-amine;methane;2-methyl-1H-indol-5-amine?

The canonical SMILES for N-(2-chloro-5-fluoropyrimidin-4-yl)-2-methyl-1H-indol-5-amine;2,4-dichloro-5-fluoropyrimidine;N-[5-fluoro-2-[(3-methoxyphenyl)methyl]pyrimidin-4-yl]-2-methyl-1H-indol-5-amine;methane;2-methyl-1H-indol-5-amine is C.COc1cccc(Cc2ncc(F)c(Nc3ccc4[nH]c(C)cc4c3)n2)c1.Cc1cc2cc(N)ccc2[nH]1.Cc1cc2cc(Nc3nc(Cl)ncc3F)ccc2[nH]1.Fc1cnc(Cl)nc1Cl.

What is the InChIKey of N-(2-chloro-5-fluoropyrimidin-4-yl)-2-methyl-1H-indol-5-amine;2,4-dichloro-5-fluoropyrimidine;N-[5-fluoro-2-[(3-methoxyphenyl)methyl]pyrimidin-4-yl]-2-methyl-1H-indol-5-amine;methane;2-methyl-1H-indol-5-amine?

The InChIKey is FWBGDGKJYZBVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O.C13H10ClFN4.C9H10N2.C4HCl2FN2.CH4/c1-13-8-15-11-16(6-7-19(15)24-13)25-21-18(22)12-23-20(26-21)10-14-4-3-5-17(9-14)27-2;1-7-4-8-5-9(2-3-11(8)17-7)18-12-10(15)6-16-13(14)19-12;1-6-4-7-5-8(10)2-3-9(7)11-6;5-3-2(7)1-8-4(6)9-3;/h3-9,11-12,24H,10H2,1-2H3,(H,23,25,26);2-6,17H,1H3,(H,16,18,19);2-5,11H,10H2,1H3;1H;1H4.

What are the key properties of N-(2-chloro-5-fluoropyrimidin-4-yl)-2-methyl-1H-indol-5-amine;2,4-dichloro-5-fluoropyrimidine;N-[5-fluoro-2-[(3-methoxyphenyl)methyl]pyrimidin-4-yl]-2-methyl-1H-indol-5-amine;methane;2-methyl-1H-indol-5-amine?

N-(2-chloro-5-fluoropyrimidin-4-yl)-2-methyl-1H-indol-5-amine;2,4-dichloro-5-fluoropyrimidine;N-[5-fluoro-2-[(3-methoxyphenyl)methyl]pyrimidin-4-yl]-2-methyl-1H-indol-5-amine;methane;2-methyl-1H-indol-5-amine has a molecular weight of 968.32 g/mol, XLogP of 13.17, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-5-fluoropyrimidin-4-yl)-2-methyl-1H-indol-5-amine;2,4-dichloro-5-fluoropyrimidine;N-[5-fluoro-2-[(3-methoxyphenyl)methyl]pyrimidin-4-yl]-2-methyl-1H-indol-5-amine;methane;2-methyl-1H-indol-5-amine is sourced from PubChem (CID 158159193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).