5-[3-[1-(phenylmethoxymethyl)cyclopropyl]propyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione

C21H22N2O5 — CID 59343630

IUPAC5-[3-[1-(phenylmethoxymethyl)cyclopropyl]propyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione
SMILESO=c1[nH]c(=O)c2c(CCCC3(COCc4ccccc4)CC3)cc(=O)oc2[nH]1
InChIInChI=1S/C21H22N2O5/c24-16-11-15(17-18(25)22-20(26)23-19(17)28-16)7-4-8-21(9-10-21)13-27-12-14-5-2-1-3-6-14/h1-3,5-6,11H,4,7-10,12-13H2,(H2,22,23,25,26)
InChIKeyKBNOVABIHKWMIT-UHFFFAOYSA-N
MW382.42 g/mol
LogP2.49
Rot. Bonds8

About 5-[3-[1-(phenylmethoxymethyl)cyclopropyl]propyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione

5-[3-[1-(phenylmethoxymethyl)cyclopropyl]propyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione (PubChem CID 59343630) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is 5-[3-[1-(phenylmethoxymethyl)cyclopropyl]propyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione.

Molecular Properties

Compound Name5-[3-[1-(phenylmethoxymethyl)cyclopropyl]propyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione
PubChem CID59343630
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Name5-[3-[1-(phenylmethoxymethyl)cyclopropyl]propyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione
SMILESO=c1[nH]c(=O)c2c(CCCC3(COCc4ccccc4)CC3)cc(=O)oc2[nH]1
InChIInChI=1S/C21H22N2O5/c24-16-11-15(17-18(25)22-20(26)23-19(17)28-16)7-4-8-21(9-10-21)13-27-12-14-5-2-1-3-6-14/h1-3,5-6,11H,4,7-10,12-13H2,(H2,22,23,25,26)
InChIKeyKBNOVABIHKWMIT-UHFFFAOYSA-N
XLogP2.49
TPSA105.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[1-(phenylmethoxymethyl)cyclopropyl]propyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione?
The IUPAC name of 5-[3-[1-(phenylmethoxymethyl)cyclopropyl]propyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione (CID 59343630) is 5-[3-[1-(phenylmethoxymethyl)cyclopropyl]propyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione.
What is the SMILES notation for 5-[3-[1-(phenylmethoxymethyl)cyclopropyl]propyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione?
The canonical SMILES for 5-[3-[1-(phenylmethoxymethyl)cyclopropyl]propyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione is O=c1[nH]c(=O)c2c(CCCC3(COCc4ccccc4)CC3)cc(=O)oc2[nH]1.
What is the InChIKey of 5-[3-[1-(phenylmethoxymethyl)cyclopropyl]propyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione?
The InChIKey is KBNOVABIHKWMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5/c24-16-11-15(17-18(25)22-20(26)23-19(17)28-16)7-4-8-21(9-10-21)13-27-12-14-5-2-1-3-6-14/h1-3,5-6,11H,4,7-10,12-13H2,(H2,22,23,25,26).
What are the key properties of 5-[3-[1-(phenylmethoxymethyl)cyclopropyl]propyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione?
5-[3-[1-(phenylmethoxymethyl)cyclopropyl]propyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione has a molecular weight of 382.42 g/mol, XLogP of 2.49, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[1-(phenylmethoxymethyl)cyclopropyl]propyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione is sourced from PubChem (CID 59343630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).