1-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)-7-phenoxyheptane-2,6-diol

C20H31N3O3 — CID 58434448

IUPAC1-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)-7-phenoxyheptane-2,6-diol
SMILESOC(CCCC(O)CN1CCCN2CCCN=C21)COc1ccccc1
InChIInChI=1S/C20H31N3O3/c24-17(15-23-14-6-13-22-12-5-11-21-20(22)23)7-4-8-18(25)16-26-19-9-2-1-3-10-19/h1-3,9-10,17-18,24-25H,4-8,11-16H2
InChIKeyFFDKERLEVZMEIY-UHFFFAOYSA-N
MW361.49 g/mol
LogP1.72
Rot. Bonds9

About 1-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)-7-phenoxyheptane-2,6-diol

1-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)-7-phenoxyheptane-2,6-diol (PubChem CID 58434448) has the molecular formula C20H31N3O3 and a molecular weight of 361.49 g/mol. Its IUPAC name is 1-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)-7-phenoxyheptane-2,6-diol.

Molecular Properties

Compound Name1-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)-7-phenoxyheptane-2,6-diol
PubChem CID58434448
Molecular FormulaC20H31N3O3
Molecular Weight361.49 g/mol
Exact Mass361.24
IUPAC Name1-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)-7-phenoxyheptane-2,6-diol
SMILESOC(CCCC(O)CN1CCCN2CCCN=C21)COc1ccccc1
InChIInChI=1S/C20H31N3O3/c24-17(15-23-14-6-13-22-12-5-11-21-20(22)23)7-4-8-18(25)16-26-19-9-2-1-3-10-19/h1-3,9-10,17-18,24-25H,4-8,11-16H2
InChIKeyFFDKERLEVZMEIY-UHFFFAOYSA-N
XLogP1.72
TPSA68.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)-7-phenoxyheptane-2,6-diol with MolForge

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Related Compounds

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1-phenoxyheptan-2-ol
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Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)-7-phenoxyheptane-2,6-diol?
The IUPAC name of 1-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)-7-phenoxyheptane-2,6-diol (CID 58434448) is 1-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)-7-phenoxyheptane-2,6-diol.
What is the SMILES notation for 1-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)-7-phenoxyheptane-2,6-diol?
The canonical SMILES for 1-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)-7-phenoxyheptane-2,6-diol is OC(CCCC(O)CN1CCCN2CCCN=C21)COc1ccccc1.
What is the InChIKey of 1-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)-7-phenoxyheptane-2,6-diol?
The InChIKey is FFDKERLEVZMEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3/c24-17(15-23-14-6-13-22-12-5-11-21-20(22)23)7-4-8-18(25)16-26-19-9-2-1-3-10-19/h1-3,9-10,17-18,24-25H,4-8,11-16H2.
What are the key properties of 1-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)-7-phenoxyheptane-2,6-diol?
1-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)-7-phenoxyheptane-2,6-diol has a molecular weight of 361.49 g/mol, XLogP of 1.72, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-yl)-7-phenoxyheptane-2,6-diol is sourced from PubChem (CID 58434448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).