(2S,8S)-2,8-dibenzyl-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium iodide

C21H26IN3 — CID 177434989

IUPAC(2S,8S)-2,8-dibenzyl-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium iodide
SMILES[I-].c1ccc(C[C@H]2CC[N+]3=C(N2)N[C@@H](Cc2ccccc2)CC3)cc1
InChIInChI=1S/C21H25N3.HI/c1-3-7-17(8-4-1)15-19-11-13-24-14-12-20(23-21(24)22-19)16-18-9-5-2-6-10-18;/h1-10,19-20H,11-16H2,(H,22,23);1H/t19-,20-;/m1./s1
InChIKeyZKTGFSHSHDJVIW-GZJHNZOKSA-N
MW447.36 g/mol
LogP-0.43
Rot. Bonds4

About (2S,8S)-2,8-dibenzyl-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium iodide

(2S,8S)-2,8-dibenzyl-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium iodide (PubChem CID 177434989) has the molecular formula C21H26IN3 and a molecular weight of 447.36 g/mol. Its IUPAC name is (2S,8S)-2,8-dibenzyl-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium iodide.

Molecular Properties

Compound Name(2S,8S)-2,8-dibenzyl-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium iodide
PubChem CID177434989
Molecular FormulaC21H26IN3
Molecular Weight447.36 g/mol
Exact Mass447.12
IUPAC Name(2S,8S)-2,8-dibenzyl-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium iodide
SMILES[I-].c1ccc(C[C@H]2CC[N+]3=C(N2)N[C@@H](Cc2ccccc2)CC3)cc1
InChIInChI=1S/C21H25N3.HI/c1-3-7-17(8-4-1)15-19-11-13-24-14-12-20(23-21(24)22-19)16-18-9-5-2-6-10-18;/h1-10,19-20H,11-16H2,(H,22,23);1H/t19-,20-;/m1./s1
InChIKeyZKTGFSHSHDJVIW-GZJHNZOKSA-N
XLogP-0.43
TPSA27.07 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.36
LogP ≤ 5-0.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,8S)-2,8-dibenzyl-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium iodide?
The IUPAC name of (2S,8S)-2,8-dibenzyl-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium iodide (CID 177434989) is (2S,8S)-2,8-dibenzyl-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium iodide.
What is the SMILES notation for (2S,8S)-2,8-dibenzyl-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium iodide?
The canonical SMILES for (2S,8S)-2,8-dibenzyl-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium iodide is [I-].c1ccc(C[C@H]2CC[N+]3=C(N2)N[C@@H](Cc2ccccc2)CC3)cc1.
What is the InChIKey of (2S,8S)-2,8-dibenzyl-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium iodide?
The InChIKey is ZKTGFSHSHDJVIW-GZJHNZOKSA-N. The full InChI is InChI=1S/C21H25N3.HI/c1-3-7-17(8-4-1)15-19-11-13-24-14-12-20(23-21(24)22-19)16-18-9-5-2-6-10-18;/h1-10,19-20H,11-16H2,(H,22,23);1H/t19-,20-;/m1./s1.
What are the key properties of (2S,8S)-2,8-dibenzyl-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium iodide?
(2S,8S)-2,8-dibenzyl-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium iodide has a molecular weight of 447.36 g/mol, XLogP of -0.43, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,8S)-2,8-dibenzyl-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium iodide is sourced from PubChem (CID 177434989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).