3-amino-N-[(1S)-1-[3-(3-aminopropyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]pyrazine-2-carboxamide

C₁₈H₂₀ClN₇O₂ — CID 118573646

About 3-amino-N-[(1S)-1-[3-(3-aminopropyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]pyrazine-2-carboxamide

3-amino-N-[(1S)-1-[3-(3-aminopropyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]pyrazine-2-carboxamide (PubChem CID 118573646) has the molecular formula C₁₈H₂₀ClN₇O₂ and a molecular weight of 401.86 g/mol. Its IUPAC name is 3-amino-N-[(1S)-1-[3-(3-aminopropyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-amino-N-[(1S)-1-[3-(3-aminopropyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]pyrazine-2-carboxamide
• PubChem CID: 118573646
• Molecular Formula: C₁₈H₂₀ClN₇O₂
• Molecular Weight: 401.86 g/mol
• Exact Mass: 401.14
• IUPAC Name: 3-amino-N-[(1S)-1-[3-(3-aminopropyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]pyrazine-2-carboxamide
• SMILES: C[C@H](NC(=O)c1nccnc1N)c1nc2cccc(Cl)c2c(=O)n1CCCN
• InChI: InChI=1S/C18H20ClN7O2/c1-10(24-17(27)14-15(21)23-8-7-22-14)16-25-12-5-2-4-11(19)13(12)18(28)26(16)9-3-6-20/h2,4-5,7-8,10H,3,6,9,20H2,1H3,(H2,21,23)(H,24,27)/t10-/m0/s1
• InChIKey: KZSCZABEWCBAQV-JTQLQIEISA-N
• XLogP: 1.26
• TPSA: 141.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.86
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(1S)-1-[3-(3-aminopropyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]pyrazine-2-carboxamide?

The IUPAC name of 3-amino-N-[(1S)-1-[3-(3-aminopropyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]pyrazine-2-carboxamide (CID 118573646) is 3-amino-N-[(1S)-1-[3-(3-aminopropyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]pyrazine-2-carboxamide.

What is the SMILES notation for 3-amino-N-[(1S)-1-[3-(3-aminopropyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]pyrazine-2-carboxamide?

The canonical SMILES for 3-amino-N-[(1S)-1-[3-(3-aminopropyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]pyrazine-2-carboxamide is C[C@H](NC(=O)c1nccnc1N)c1nc2cccc(Cl)c2c(=O)n1CCCN.

What is the InChIKey of 3-amino-N-[(1S)-1-[3-(3-aminopropyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]pyrazine-2-carboxamide?

The InChIKey is KZSCZABEWCBAQV-JTQLQIEISA-N. The full InChI is InChI=1S/C18H20ClN7O2/c1-10(24-17(27)14-15(21)23-8-7-22-14)16-25-12-5-2-4-11(19)13(12)18(28)26(16)9-3-6-20/h2,4-5,7-8,10H,3,6,9,20H2,1H3,(H2,21,23)(H,24,27)/t10-/m0/s1.

What are the key properties of 3-amino-N-[(1S)-1-[3-(3-aminopropyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]pyrazine-2-carboxamide?

3-amino-N-[(1S)-1-[3-(3-aminopropyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]pyrazine-2-carboxamide has a molecular weight of 401.86 g/mol, XLogP of 1.26, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[(1S)-1-[3-(3-aminopropyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]pyrazine-2-carboxamide is sourced from PubChem (CID 118573646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118573646 — identifiers, structure, computed properties (public domain)

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