3-[(2R)-2-(3-aminopropylamino)-2-phenylethyl]-5-(2-chloro-3-methoxyphenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione

C30H29ClF4N4O3 — CID 21018392

About 3-[(2R)-2-(3-aminopropylamino)-2-phenylethyl]-5-(2-chloro-3-methoxyphenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione

3-[(2R)-2-(3-aminopropylamino)-2-phenylethyl]-5-(2-chloro-3-methoxyphenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione (PubChem CID 21018392) has the molecular formula C30H29ClF4N4O3 and a molecular weight of 605.03 g/mol. Its IUPAC name is 3-[(2R)-2-(3-aminopropylamino)-2-phenylethyl]-5-(2-chloro-3-methoxyphenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[(2R)-2-(3-aminopropylamino)-2-phenylethyl]-5-(2-chloro-3-methoxyphenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione
• PubChem CID: 21018392
• Molecular Formula: C30H29ClF4N4O3
• Molecular Weight: 605.03 g/mol
• Exact Mass: 604.19
• IUPAC Name: 3-[(2R)-2-(3-aminopropylamino)-2-phenylethyl]-5-(2-chloro-3-methoxyphenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione
• SMILES: COc1cccc(-c2cn(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](NCCCN)c3ccccc3)c2=O)c1Cl
• InChI: InChI=1S/C30H29ClF4N4O3/c1-42-26-13-5-10-20(27(26)31)21-16-38(17-22-23(30(33,34)35)11-6-12-24(22)32)29(41)39(28(21)40)18-25(37-15-7-14-36)19-8-3-2-4-9-19/h2-6,8-13,16,25,37H,7,14-15,17-18,36H2,1H3/t25-/m0/s1
• InChIKey: NNBIBVDFZNMVDS-VWLOTQADSA-N
• XLogP: 5.22
• TPSA: 91.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.03
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-(3-aminopropylamino)-2-phenylethyl]-5-(2-chloro-3-methoxyphenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione?

The IUPAC name of 3-[(2R)-2-(3-aminopropylamino)-2-phenylethyl]-5-(2-chloro-3-methoxyphenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione (CID 21018392) is 3-[(2R)-2-(3-aminopropylamino)-2-phenylethyl]-5-(2-chloro-3-methoxyphenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione.

What is the SMILES notation for 3-[(2R)-2-(3-aminopropylamino)-2-phenylethyl]-5-(2-chloro-3-methoxyphenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione?

The canonical SMILES for 3-[(2R)-2-(3-aminopropylamino)-2-phenylethyl]-5-(2-chloro-3-methoxyphenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione is COc1cccc(-c2cn(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](NCCCN)c3ccccc3)c2=O)c1Cl.

What is the InChIKey of 3-[(2R)-2-(3-aminopropylamino)-2-phenylethyl]-5-(2-chloro-3-methoxyphenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione?

The InChIKey is NNBIBVDFZNMVDS-VWLOTQADSA-N. The full InChI is InChI=1S/C30H29ClF4N4O3/c1-42-26-13-5-10-20(27(26)31)21-16-38(17-22-23(30(33,34)35)11-6-12-24(22)32)29(41)39(28(21)40)18-25(37-15-7-14-36)19-8-3-2-4-9-19/h2-6,8-13,16,25,37H,7,14-15,17-18,36H2,1H3/t25-/m0/s1.

What are the key properties of 3-[(2R)-2-(3-aminopropylamino)-2-phenylethyl]-5-(2-chloro-3-methoxyphenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione?

3-[(2R)-2-(3-aminopropylamino)-2-phenylethyl]-5-(2-chloro-3-methoxyphenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione has a molecular weight of 605.03 g/mol, XLogP of 5.22, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R)-2-(3-aminopropylamino)-2-phenylethyl]-5-(2-chloro-3-methoxyphenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 21018392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).