(4S)-4-[4-(3-amino-3-methylbutyl)-3-chlorophenyl]-5-butan-2-yl-4-methyl-1,3-dihydropyrimidin-2-one;cyclopentanecarbaldehyde;N-methylmethanamine

C28H47ClN4O2 — CID 145097300

About (4S)-4-[4-(3-amino-3-methylbutyl)-3-chlorophenyl]-5-butan-2-yl-4-methyl-1,3-dihydropyrimidin-2-one;cyclopentanecarbaldehyde;N-methylmethanamine

(4S)-4-[4-(3-amino-3-methylbutyl)-3-chlorophenyl]-5-butan-2-yl-4-methyl-1,3-dihydropyrimidin-2-one;cyclopentanecarbaldehyde;N-methylmethanamine (PubChem CID 145097300) has the molecular formula C28H47ClN4O2 and a molecular weight of 507.16 g/mol. Its IUPAC name is (4S)-4-[4-(3-amino-3-methylbutyl)-3-chlorophenyl]-5-butan-2-yl-4-methyl-1,3-dihydropyrimidin-2-one;cyclopentanecarbaldehyde;N-methylmethanamine.

Molecular Properties

• Compound Name: (4S)-4-[4-(3-amino-3-methylbutyl)-3-chlorophenyl]-5-butan-2-yl-4-methyl-1,3-dihydropyrimidin-2-one;cyclopentanecarbaldehyde;N-methylmethanamine
• PubChem CID: 145097300
• Molecular Formula: C28H47ClN4O2
• Molecular Weight: 507.16 g/mol
• Exact Mass: 506.34
• IUPAC Name: (4S)-4-[4-(3-amino-3-methylbutyl)-3-chlorophenyl]-5-butan-2-yl-4-methyl-1,3-dihydropyrimidin-2-one;cyclopentanecarbaldehyde;N-methylmethanamine
• SMILES: CCC(C)C1=CNC(=O)N[C@@]1(C)c1ccc(CCC(C)(C)N)c(Cl)c1.CNC.O=CC1CCCC1
• InChI: InChI=1S/C20H30ClN3O.C6H10O.C2H7N/c1-6-13(2)16-12-23-18(25)24-20(16,5)15-8-7-14(17(21)11-15)9-10-19(3,4)22;7-5-6-3-1-2-4-6;1-3-2/h7-8,11-13H,6,9-10,22H2,1-5H3,(H2,23,24,25);5-6H,1-4H2;3H,1-2H3/t13?,20-;;/m0../s1
• InChIKey: BREOANXUFADCLG-JIJORQBSSA-N
• XLogP: 5.68
• TPSA: 96.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.16
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[4-(3-amino-3-methylbutyl)-3-chlorophenyl]-5-butan-2-yl-4-methyl-1,3-dihydropyrimidin-2-one;cyclopentanecarbaldehyde;N-methylmethanamine?

The IUPAC name of (4S)-4-[4-(3-amino-3-methylbutyl)-3-chlorophenyl]-5-butan-2-yl-4-methyl-1,3-dihydropyrimidin-2-one;cyclopentanecarbaldehyde;N-methylmethanamine (CID 145097300) is (4S)-4-[4-(3-amino-3-methylbutyl)-3-chlorophenyl]-5-butan-2-yl-4-methyl-1,3-dihydropyrimidin-2-one;cyclopentanecarbaldehyde;N-methylmethanamine.

What is the SMILES notation for (4S)-4-[4-(3-amino-3-methylbutyl)-3-chlorophenyl]-5-butan-2-yl-4-methyl-1,3-dihydropyrimidin-2-one;cyclopentanecarbaldehyde;N-methylmethanamine?

The canonical SMILES for (4S)-4-[4-(3-amino-3-methylbutyl)-3-chlorophenyl]-5-butan-2-yl-4-methyl-1,3-dihydropyrimidin-2-one;cyclopentanecarbaldehyde;N-methylmethanamine is CCC(C)C1=CNC(=O)N[C@@]1(C)c1ccc(CCC(C)(C)N)c(Cl)c1.CNC.O=CC1CCCC1.

What is the InChIKey of (4S)-4-[4-(3-amino-3-methylbutyl)-3-chlorophenyl]-5-butan-2-yl-4-methyl-1,3-dihydropyrimidin-2-one;cyclopentanecarbaldehyde;N-methylmethanamine?

The InChIKey is BREOANXUFADCLG-JIJORQBSSA-N. The full InChI is InChI=1S/C20H30ClN3O.C6H10O.C2H7N/c1-6-13(2)16-12-23-18(25)24-20(16,5)15-8-7-14(17(21)11-15)9-10-19(3,4)22;7-5-6-3-1-2-4-6;1-3-2/h7-8,11-13H,6,9-10,22H2,1-5H3,(H2,23,24,25);5-6H,1-4H2;3H,1-2H3/t13?,20-;;/m0../s1.

What are the key properties of (4S)-4-[4-(3-amino-3-methylbutyl)-3-chlorophenyl]-5-butan-2-yl-4-methyl-1,3-dihydropyrimidin-2-one;cyclopentanecarbaldehyde;N-methylmethanamine?

(4S)-4-[4-(3-amino-3-methylbutyl)-3-chlorophenyl]-5-butan-2-yl-4-methyl-1,3-dihydropyrimidin-2-one;cyclopentanecarbaldehyde;N-methylmethanamine has a molecular weight of 507.16 g/mol, XLogP of 5.68, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[4-(3-amino-3-methylbutyl)-3-chlorophenyl]-5-butan-2-yl-4-methyl-1,3-dihydropyrimidin-2-one;cyclopentanecarbaldehyde;N-methylmethanamine is sourced from PubChem (CID 145097300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).