6-imino-1-methyl-2-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(4-phenoxyphenyl)pyrimidin-4-amine

C26H31N5O2 — CID 155002554

About 6-imino-1-methyl-2-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(4-phenoxyphenyl)pyrimidin-4-amine

6-imino-1-methyl-2-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(4-phenoxyphenyl)pyrimidin-4-amine (PubChem CID 155002554) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 6-imino-1-methyl-2-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(4-phenoxyphenyl)pyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-imino-1-methyl-2-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(4-phenoxyphenyl)pyrimidin-4-amine
• PubChem CID: 155002554
• Molecular Formula: C26H31N5O2
• Molecular Weight: 445.57 g/mol
• Exact Mass: 445.25
• IUPAC Name: 6-imino-1-methyl-2-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(4-phenoxyphenyl)pyrimidin-4-amine
• SMILES: [H]/N=c1/c(-c2ccc(Oc3ccccc3)cc2)c(N)nc(N2CCC3(CC2)CO[C@@H](C)C3)n1C
• InChI: InChI=1S/C26H31N5O2/c1-18-16-26(17-32-18)12-14-31(15-13-26)25-29-23(27)22(24(28)30(25)2)19-8-10-21(11-9-19)33-20-6-4-3-5-7-20/h3-11,18,28H,12-17,27H2,1-2H3/b28-24-/t18-/m0/s1
• InChIKey: LRRAKHUUDBCWKS-GIVZKRSOSA-N
• XLogP: 4.34
• TPSA: 89.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.57
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-imino-1-methyl-2-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(4-phenoxyphenyl)pyrimidin-4-amine?

The IUPAC name of 6-imino-1-methyl-2-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(4-phenoxyphenyl)pyrimidin-4-amine (CID 155002554) is 6-imino-1-methyl-2-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(4-phenoxyphenyl)pyrimidin-4-amine.

What is the SMILES notation for 6-imino-1-methyl-2-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(4-phenoxyphenyl)pyrimidin-4-amine?

The canonical SMILES for 6-imino-1-methyl-2-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(4-phenoxyphenyl)pyrimidin-4-amine is [H]/N=c1/c(-c2ccc(Oc3ccccc3)cc2)c(N)nc(N2CCC3(CC2)CO[C@@H](C)C3)n1C.

What is the InChIKey of 6-imino-1-methyl-2-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(4-phenoxyphenyl)pyrimidin-4-amine?

The InChIKey is LRRAKHUUDBCWKS-GIVZKRSOSA-N. The full InChI is InChI=1S/C26H31N5O2/c1-18-16-26(17-32-18)12-14-31(15-13-26)25-29-23(27)22(24(28)30(25)2)19-8-10-21(11-9-19)33-20-6-4-3-5-7-20/h3-11,18,28H,12-17,27H2,1-2H3/b28-24-/t18-/m0/s1.

What are the key properties of 6-imino-1-methyl-2-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(4-phenoxyphenyl)pyrimidin-4-amine?

6-imino-1-methyl-2-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(4-phenoxyphenyl)pyrimidin-4-amine has a molecular weight of 445.57 g/mol, XLogP of 4.34, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-imino-1-methyl-2-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(4-phenoxyphenyl)pyrimidin-4-amine is sourced from PubChem (CID 155002554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).