3-ethyl-1-[(2S)-2-hydroxy-2-phenylethyl]-6-oxo-8-pyridin-4-ylspiro[3,4-dihydropyrimido[1,2-a]pyrimidine-2,3'-pyrrolidine]-1'-carboxylic acid

C26H29N5O4 — CID 91189870

IUPAC3-ethyl-1-[(2S)-2-hydroxy-2-phenylethyl]-6-oxo-8-pyridin-4-ylspiro[3,4-dihydropyrimido[1,2-a]pyrimidine-2,3'-pyrrolidine]-1'-carboxylic acid
SMILESCCC1Cn2c(nc(-c3ccncc3)cc2=O)N(C[C@@H](O)c2ccccc2)C12CCN(C(=O)O)C2
InChIInChI=1S/C26H29N5O4/c1-2-20-15-30-23(33)14-21(18-8-11-27-12-9-18)28-24(30)31(16-22(32)19-6-4-3-5-7-19)26(20)10-13-29(17-26)25(34)35/h3-9,11-12,14,20,22,32H,2,10,13,15-17H2,1H3,(H,34,35)/t20?,22-,26?/m1/s1
InChIKeyNDPNPHQMZBMIGP-SANWMBSTSA-N
MW475.55 g/mol
LogP3.01
Rot. Bonds5

About 3-ethyl-1-[(2S)-2-hydroxy-2-phenylethyl]-6-oxo-8-pyridin-4-ylspiro[3,4-dihydropyrimido[1,2-a]pyrimidine-2,3'-pyrrolidine]-1'-carboxylic acid

3-ethyl-1-[(2S)-2-hydroxy-2-phenylethyl]-6-oxo-8-pyridin-4-ylspiro[3,4-dihydropyrimido[1,2-a]pyrimidine-2,3'-pyrrolidine]-1'-carboxylic acid (PubChem CID 91189870) has the molecular formula C26H29N5O4 and a molecular weight of 475.55 g/mol. Its IUPAC name is 3-ethyl-1-[(2S)-2-hydroxy-2-phenylethyl]-6-oxo-8-pyridin-4-ylspiro[3,4-dihydropyrimido[1,2-a]pyrimidine-2,3'-pyrrolidine]-1'-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-1-[(2S)-2-hydroxy-2-phenylethyl]-6-oxo-8-pyridin-4-ylspiro[3,4-dihydropyrimido[1,2-a]pyrimidine-2,3'-pyrrolidine]-1'-carboxylic acid
PubChem CID91189870
Molecular FormulaC26H29N5O4
Molecular Weight475.55 g/mol
Exact Mass475.22
IUPAC Name3-ethyl-1-[(2S)-2-hydroxy-2-phenylethyl]-6-oxo-8-pyridin-4-ylspiro[3,4-dihydropyrimido[1,2-a]pyrimidine-2,3'-pyrrolidine]-1'-carboxylic acid
SMILESCCC1Cn2c(nc(-c3ccncc3)cc2=O)N(C[C@@H](O)c2ccccc2)C12CCN(C(=O)O)C2
InChIInChI=1S/C26H29N5O4/c1-2-20-15-30-23(33)14-21(18-8-11-27-12-9-18)28-24(30)31(16-22(32)19-6-4-3-5-7-19)26(20)10-13-29(17-26)25(34)35/h3-9,11-12,14,20,22,32H,2,10,13,15-17H2,1H3,(H,34,35)/t20?,22-,26?/m1/s1
InChIKeyNDPNPHQMZBMIGP-SANWMBSTSA-N
XLogP3.01
TPSA111.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-ethyl-1-[(2S)-2-hydroxy-2-phenylethyl]-6-oxo-8-pyridin-4-ylspiro[3,4-dihydropyrimido[1,2-a]pyrimidine-2,3'-pyrrolidine]-1'-carboxylic acid with MolForge

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Related Compounds

1-[(2S)-2-hydroxy-2-phenylethyl]-6-oxo-8-pyridin-4-ylspiro[3,4-dihydropyrimido[1,2-a]pyrimidine-2,4'-piperidine]-1'-carboxylic acid
CID 69485485
1-ethyl-6-oxo-8-pyridin-4-ylspiro[3,4-dihydropyrimido[1,2-a]pyrimidine-2,3'-pyrrolidine]-1'-carboxylic acid
CID 91289713
1'-(cyclohexanecarbonyl)-1-[(2S)-2-hydroxy-2-phenylethyl]-8-pyridin-4-ylspiro[3,4-dihydropyrimido[1,2-a]pyrimidine-2,3'-pyrrolidine]-6-one
CID 11443677
9-[2-(4-chlorophenyl)-2-hydroxyethyl]-8-ethyl-2-pyridin-4-yl-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
CID 10136290
N-[2-(7,7-dimethyl-4-oxo-2-pyridin-4-yl-6,8-dihydropyrimido[1,2-a]pyrimidin-9-yl)-1-phenylethyl]acetamide
CID 10158939
9-(2-methoxy-2-phenylethyl)-7,7-dimethyl-2-pyridin-4-yl-6,8-dihydropyrimido[1,2-a]pyrimidin-4-one
CID 69223498
1-phenacyl-8-pyridin-4-ylspiro[3,4-dihydropyrimido[1,2-a]pyrimidine-2,1'-cyclopentane]-6-one
CID 10001055
1'-(cyclohexanecarbonyl)-1-phenacyl-8-pyridin-4-ylspiro[3,4-dihydropyrimido[1,2-a]pyrimidine-2,3'-pyrrolidine]-6-one
CID 11752602
ethyl [1-[(2S)-2-hydroxy-2-phenylethyl]-6-oxo-8-pyrimidin-4-ylspiro[3,4-dihydropyrimido[1,2-a]pyrimidine-2,4'-piperidine]-1'-yl] carbonate
CID 87854970
9-[(2S)-2-hydroxy-2-phenylethyl]-2-pyrimidin-4-yl-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
CID 10291470
2,2-dimethyl-1-[2-(4-methylphenyl)-2-oxoethyl]-8-pyridin-4-yl-3,4-dihydropyrimido[1,2-a]pyrimidin-6-one
CID 10134871
9-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-7,7-dimethyl-2-pyridin-4-yl-6,8-dihydropyrimido[1,2-a]pyrimidin-4-one
CID 10157834

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[(2S)-2-hydroxy-2-phenylethyl]-6-oxo-8-pyridin-4-ylspiro[3,4-dihydropyrimido[1,2-a]pyrimidine-2,3'-pyrrolidine]-1'-carboxylic acid?
The IUPAC name of 3-ethyl-1-[(2S)-2-hydroxy-2-phenylethyl]-6-oxo-8-pyridin-4-ylspiro[3,4-dihydropyrimido[1,2-a]pyrimidine-2,3'-pyrrolidine]-1'-carboxylic acid (CID 91189870) is 3-ethyl-1-[(2S)-2-hydroxy-2-phenylethyl]-6-oxo-8-pyridin-4-ylspiro[3,4-dihydropyrimido[1,2-a]pyrimidine-2,3'-pyrrolidine]-1'-carboxylic acid.
What is the SMILES notation for 3-ethyl-1-[(2S)-2-hydroxy-2-phenylethyl]-6-oxo-8-pyridin-4-ylspiro[3,4-dihydropyrimido[1,2-a]pyrimidine-2,3'-pyrrolidine]-1'-carboxylic acid?
The canonical SMILES for 3-ethyl-1-[(2S)-2-hydroxy-2-phenylethyl]-6-oxo-8-pyridin-4-ylspiro[3,4-dihydropyrimido[1,2-a]pyrimidine-2,3'-pyrrolidine]-1'-carboxylic acid is CCC1Cn2c(nc(-c3ccncc3)cc2=O)N(C[C@@H](O)c2ccccc2)C12CCN(C(=O)O)C2.
What is the InChIKey of 3-ethyl-1-[(2S)-2-hydroxy-2-phenylethyl]-6-oxo-8-pyridin-4-ylspiro[3,4-dihydropyrimido[1,2-a]pyrimidine-2,3'-pyrrolidine]-1'-carboxylic acid?
The InChIKey is NDPNPHQMZBMIGP-SANWMBSTSA-N. The full InChI is InChI=1S/C26H29N5O4/c1-2-20-15-30-23(33)14-21(18-8-11-27-12-9-18)28-24(30)31(16-22(32)19-6-4-3-5-7-19)26(20)10-13-29(17-26)25(34)35/h3-9,11-12,14,20,22,32H,2,10,13,15-17H2,1H3,(H,34,35)/t20?,22-,26?/m1/s1.
What are the key properties of 3-ethyl-1-[(2S)-2-hydroxy-2-phenylethyl]-6-oxo-8-pyridin-4-ylspiro[3,4-dihydropyrimido[1,2-a]pyrimidine-2,3'-pyrrolidine]-1'-carboxylic acid?
3-ethyl-1-[(2S)-2-hydroxy-2-phenylethyl]-6-oxo-8-pyridin-4-ylspiro[3,4-dihydropyrimido[1,2-a]pyrimidine-2,3'-pyrrolidine]-1'-carboxylic acid has a molecular weight of 475.55 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[(2S)-2-hydroxy-2-phenylethyl]-6-oxo-8-pyridin-4-ylspiro[3,4-dihydropyrimido[1,2-a]pyrimidine-2,3'-pyrrolidine]-1'-carboxylic acid is sourced from PubChem (CID 91189870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).