6-amino-2-[(3R,4R)-4-amino-3-methyl-8-azaspiro[4.5]decan-8-yl]-3-methyl-5-(4-phenylmethoxyphenyl)pyrimidin-4-one

C28H35N5O2 — CID 159329950

IUPAC6-amino-2-[(3R,4R)-4-amino-3-methyl-8-azaspiro[4.5]decan-8-yl]-3-methyl-5-(4-phenylmethoxyphenyl)pyrimidin-4-one
SMILESC[C@@H]1CCC2(CCN(c3nc(N)c(-c4ccc(OCc5ccccc5)cc4)c(=O)n3C)CC2)[C@@H]1N
InChIInChI=1S/C28H35N5O2/c1-19-12-13-28(24(19)29)14-16-33(17-15-28)27-31-25(30)23(26(34)32(27)2)21-8-10-22(11-9-21)35-18-20-6-4-3-5-7-20/h3-11,19,24H,12-18,29-30H2,1-2H3/t19-,24-/m1/s1
InChIKeyJICYJNQVHXUSJH-NTKDMRAZSA-N
MW473.62 g/mol
LogP3.95
Rot. Bonds5

About 6-amino-2-[(3R,4R)-4-amino-3-methyl-8-azaspiro[4.5]decan-8-yl]-3-methyl-5-(4-phenylmethoxyphenyl)pyrimidin-4-one

6-amino-2-[(3R,4R)-4-amino-3-methyl-8-azaspiro[4.5]decan-8-yl]-3-methyl-5-(4-phenylmethoxyphenyl)pyrimidin-4-one (PubChem CID 159329950) has the molecular formula C28H35N5O2 and a molecular weight of 473.62 g/mol. Its IUPAC name is 6-amino-2-[(3R,4R)-4-amino-3-methyl-8-azaspiro[4.5]decan-8-yl]-3-methyl-5-(4-phenylmethoxyphenyl)pyrimidin-4-one.

Molecular Properties

Compound Name6-amino-2-[(3R,4R)-4-amino-3-methyl-8-azaspiro[4.5]decan-8-yl]-3-methyl-5-(4-phenylmethoxyphenyl)pyrimidin-4-one
PubChem CID159329950
Molecular FormulaC28H35N5O2
Molecular Weight473.62 g/mol
Exact Mass473.28
IUPAC Name6-amino-2-[(3R,4R)-4-amino-3-methyl-8-azaspiro[4.5]decan-8-yl]-3-methyl-5-(4-phenylmethoxyphenyl)pyrimidin-4-one
SMILESC[C@@H]1CCC2(CCN(c3nc(N)c(-c4ccc(OCc5ccccc5)cc4)c(=O)n3C)CC2)[C@@H]1N
InChIInChI=1S/C28H35N5O2/c1-19-12-13-28(24(19)29)14-16-33(17-15-28)27-31-25(30)23(26(34)32(27)2)21-8-10-22(11-9-21)35-18-20-6-4-3-5-7-20/h3-11,19,24H,12-18,29-30H2,1-2H3/t19-,24-/m1/s1
InChIKeyJICYJNQVHXUSJH-NTKDMRAZSA-N
XLogP3.95
TPSA99.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.62
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 124150596
US10308660, Example 159
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CID 124150345
US10308660, Example 170
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CID 124150589
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CID 124150591
US10308660, Example 147
CID 124150600
US10308660, Example 149
CID 124150635

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[(3R,4R)-4-amino-3-methyl-8-azaspiro[4.5]decan-8-yl]-3-methyl-5-(4-phenylmethoxyphenyl)pyrimidin-4-one?
The IUPAC name of 6-amino-2-[(3R,4R)-4-amino-3-methyl-8-azaspiro[4.5]decan-8-yl]-3-methyl-5-(4-phenylmethoxyphenyl)pyrimidin-4-one (CID 159329950) is 6-amino-2-[(3R,4R)-4-amino-3-methyl-8-azaspiro[4.5]decan-8-yl]-3-methyl-5-(4-phenylmethoxyphenyl)pyrimidin-4-one.
What is the SMILES notation for 6-amino-2-[(3R,4R)-4-amino-3-methyl-8-azaspiro[4.5]decan-8-yl]-3-methyl-5-(4-phenylmethoxyphenyl)pyrimidin-4-one?
The canonical SMILES for 6-amino-2-[(3R,4R)-4-amino-3-methyl-8-azaspiro[4.5]decan-8-yl]-3-methyl-5-(4-phenylmethoxyphenyl)pyrimidin-4-one is C[C@@H]1CCC2(CCN(c3nc(N)c(-c4ccc(OCc5ccccc5)cc4)c(=O)n3C)CC2)[C@@H]1N.
What is the InChIKey of 6-amino-2-[(3R,4R)-4-amino-3-methyl-8-azaspiro[4.5]decan-8-yl]-3-methyl-5-(4-phenylmethoxyphenyl)pyrimidin-4-one?
The InChIKey is JICYJNQVHXUSJH-NTKDMRAZSA-N. The full InChI is InChI=1S/C28H35N5O2/c1-19-12-13-28(24(19)29)14-16-33(17-15-28)27-31-25(30)23(26(34)32(27)2)21-8-10-22(11-9-21)35-18-20-6-4-3-5-7-20/h3-11,19,24H,12-18,29-30H2,1-2H3/t19-,24-/m1/s1.
What are the key properties of 6-amino-2-[(3R,4R)-4-amino-3-methyl-8-azaspiro[4.5]decan-8-yl]-3-methyl-5-(4-phenylmethoxyphenyl)pyrimidin-4-one?
6-amino-2-[(3R,4R)-4-amino-3-methyl-8-azaspiro[4.5]decan-8-yl]-3-methyl-5-(4-phenylmethoxyphenyl)pyrimidin-4-one has a molecular weight of 473.62 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[(3R,4R)-4-amino-3-methyl-8-azaspiro[4.5]decan-8-yl]-3-methyl-5-(4-phenylmethoxyphenyl)pyrimidin-4-one is sourced from PubChem (CID 159329950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).