N-[2-(4-chlorophenyl)ethyl]-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-amine

C19H23ClN4O2 — CID 112897124

About N-[2-(4-chlorophenyl)ethyl]-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-amine

N-[2-(4-chlorophenyl)ethyl]-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-amine (PubChem CID 112897124) has the molecular formula C19H23ClN4O2 and a molecular weight of 374.87 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[2-(4-chlorophenyl)ethyl]-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-amine
• PubChem CID: 112897124
• Molecular Formula: C19H23ClN4O2
• Molecular Weight: 374.87 g/mol
• Exact Mass: 374.15
• IUPAC Name: N-[2-(4-chlorophenyl)ethyl]-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-amine
• SMILES: Clc1ccc(CCNc2nccc(N3CCC4(CC3)OCCO4)n2)cc1
• InChI: InChI=1S/C19H23ClN4O2/c20-16-3-1-15(2-4-16)5-9-21-18-22-10-6-17(23-18)24-11-7-19(8-12-24)25-13-14-26-19/h1-4,6,10H,5,7-9,11-14H2,(H,21,22,23)
• InChIKey: WRQAIRNPJHVDOS-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 59.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.87
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-amine?

The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-amine (CID 112897124) is N-[2-(4-chlorophenyl)ethyl]-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-amine.

What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-amine?

The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-amine is Clc1ccc(CCNc2nccc(N3CCC4(CC3)OCCO4)n2)cc1.

What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-amine?

The InChIKey is WRQAIRNPJHVDOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4O2/c20-16-3-1-15(2-4-16)5-9-21-18-22-10-6-17(23-18)24-11-7-19(8-12-24)25-13-14-26-19/h1-4,6,10H,5,7-9,11-14H2,(H,21,22,23).

What are the key properties of N-[2-(4-chlorophenyl)ethyl]-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-amine?

N-[2-(4-chlorophenyl)ethyl]-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-amine has a molecular weight of 374.87 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-chlorophenyl)ethyl]-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-amine is sourced from PubChem (CID 112897124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).