1-[2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one

C22H23ClN6O — CID 110094941

About 1-[2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one

1-[2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one (PubChem CID 110094941) has the molecular formula C22H23ClN6O and a molecular weight of 422.92 g/mol. Its IUPAC name is 1-[2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one.

Molecular Properties

• Compound Name: 1-[2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one
• PubChem CID: 110094941
• Molecular Formula: C22H23ClN6O
• Molecular Weight: 422.92 g/mol
• Exact Mass: 422.16
• IUPAC Name: 1-[2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one
• SMILES: O=C(CCCNc1ncccn1)N1CCCC1c1ccnc(-c2cccc(Cl)c2)n1
• InChI: InChI=1S/C22H23ClN6O/c23-17-6-1-5-16(15-17)21-24-13-9-18(28-21)19-7-3-14-29(19)20(30)8-2-10-25-22-26-11-4-12-27-22/h1,4-6,9,11-13,15,19H,2-3,7-8,10,14H2,(H,25,26,27)
• InChIKey: SMSPVTKYWHRGRN-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 83.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.92
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one?

The IUPAC name of 1-[2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one (CID 110094941) is 1-[2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one.

What is the SMILES notation for 1-[2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one?

The canonical SMILES for 1-[2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one is O=C(CCCNc1ncccn1)N1CCCC1c1ccnc(-c2cccc(Cl)c2)n1.

What is the InChIKey of 1-[2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one?

The InChIKey is SMSPVTKYWHRGRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN6O/c23-17-6-1-5-16(15-17)21-24-13-9-18(28-21)19-7-3-14-29(19)20(30)8-2-10-25-22-26-11-4-12-27-22/h1,4-6,9,11-13,15,19H,2-3,7-8,10,14H2,(H,25,26,27).

What are the key properties of 1-[2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one?

1-[2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one has a molecular weight of 422.92 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one is sourced from PubChem (CID 110094941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).