1-N-[4-butyl-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-yl]-4-chlorobenzene-1,3-diamine;dihydrochloride

C₁₉H₂₉Cl₃N₆ — CID 121332110

About 1-N-[4-butyl-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-yl]-4-chlorobenzene-1,3-diamine;dihydrochloride

1-N-[4-butyl-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-yl]-4-chlorobenzene-1,3-diamine;dihydrochloride (PubChem CID 121332110) has the molecular formula C₁₉H₂₉Cl₃N₆ and a molecular weight of 447.84 g/mol. Its IUPAC name is 1-N-[4-butyl-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-yl]-4-chlorobenzene-1,3-diamine;dihydrochloride.

Molecular Properties

• Compound Name: 1-N-[4-butyl-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-yl]-4-chlorobenzene-1,3-diamine;dihydrochloride
• PubChem CID: 121332110
• Molecular Formula: C₁₉H₂₉Cl₃N₆
• Molecular Weight: 447.84 g/mol
• Exact Mass: 446.15
• IUPAC Name: 1-N-[4-butyl-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-yl]-4-chlorobenzene-1,3-diamine;dihydrochloride
• SMILES: CCCCc1cc(N2CC[C@H](NC)C2)nc(Nc2ccc(Cl)c(N)c2)n1.Cl.Cl
• InChI: InChI=1S/C19H27ClN6.2ClH/c1-3-4-5-13-11-18(26-9-8-15(12-26)22-2)25-19(23-13)24-14-6-7-16(20)17(21)10-14;;/h6-7,10-11,15,22H,3-5,8-9,12,21H2,1-2H3,(H,23,24,25);2*1H/t15-;;/m0../s1
• InChIKey: XAIVYNXXOFNPIR-CKUXDGONSA-N
• XLogP: 4.44
• TPSA: 79.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.84
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N-[4-butyl-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-yl]-4-chlorobenzene-1,3-diamine;dihydrochloride?

The IUPAC name of 1-N-[4-butyl-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-yl]-4-chlorobenzene-1,3-diamine;dihydrochloride (CID 121332110) is 1-N-[4-butyl-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-yl]-4-chlorobenzene-1,3-diamine;dihydrochloride.

What is the SMILES notation for 1-N-[4-butyl-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-yl]-4-chlorobenzene-1,3-diamine;dihydrochloride?

The canonical SMILES for 1-N-[4-butyl-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-yl]-4-chlorobenzene-1,3-diamine;dihydrochloride is CCCCc1cc(N2CC[C@H](NC)C2)nc(Nc2ccc(Cl)c(N)c2)n1.Cl.Cl.

What is the InChIKey of 1-N-[4-butyl-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-yl]-4-chlorobenzene-1,3-diamine;dihydrochloride?

The InChIKey is XAIVYNXXOFNPIR-CKUXDGONSA-N. The full InChI is InChI=1S/C19H27ClN6.2ClH/c1-3-4-5-13-11-18(26-9-8-15(12-26)22-2)25-19(23-13)24-14-6-7-16(20)17(21)10-14;;/h6-7,10-11,15,22H,3-5,8-9,12,21H2,1-2H3,(H,23,24,25);2*1H/t15-;;/m0../s1.

What are the key properties of 1-N-[4-butyl-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-yl]-4-chlorobenzene-1,3-diamine;dihydrochloride?

1-N-[4-butyl-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-yl]-4-chlorobenzene-1,3-diamine;dihydrochloride has a molecular weight of 447.84 g/mol, XLogP of 4.44, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[4-butyl-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-yl]-4-chlorobenzene-1,3-diamine;dihydrochloride is sourced from PubChem (CID 121332110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 121332110 — identifiers, structure, computed properties (public domain)

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