3-[4-[4-((18F)fluoromethyl)phenyl]butyl]-5-methyl-1-[(2R,4S,5R)-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

About 3-[4-[4-((18F)fluoromethyl)phenyl]butyl]-5-methyl-1-[(2R,4S,5R)-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

3-[4-[4-((18F)fluoromethyl)phenyl]butyl]-5-methyl-1-[(2R,4S,5R)-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 24796569) has the molecular formula C31H43FN2O7 and a molecular weight of 573.69 g/mol. Its IUPAC name is 3-[4-[4-((18F)fluoromethyl)phenyl]butyl]-5-methyl-1-[(2R,4S,5R)-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name	3-[4-[4-((18F)fluoromethyl)phenyl]butyl]-5-methyl-1-[(2R,4S,5R)-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID	24796569
Molecular Formula	C31H43FN2O7
Molecular Weight	573.69 g/mol
Exact Mass	573.31
IUPAC Name	3-[4-[4-((18F)fluoromethyl)phenyl]butyl]-5-methyl-1-[(2R,4S,5R)-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILES	Cc1cn([C@H]2C[C@H](OC3CCCCO3)[C@@H](COC3CCCCO3)O2)c(=O)n(CCCCc2ccc(C[18F])cc2)c1=O
InChI	InChI=1S/C31H43FN2O7/c1-22-20-34(31(36)33(30(22)35)15-5-2-8-23-11-13-24(19-32)14-12-23)27-18-25(41-29-10-4-7-17-38-29)26(40-27)21-39-28-9-3-6-16-37-28/h11-14,20,25-29H,2-10,15-19,21H2,1H3/t25-,26+,27+,28?,29?/m0/s1/i32-1
InChIKey	YTADZWOCTKNCMA-VVLOCKQUSA-N
XLogP	4.55
TPSA	90.15 Å²
H-Bond Donors
H-Bond Acceptors	9
Rotatable Bonds	12
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.69
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-((18F)fluoromethyl)phenyl]butyl]-5-methyl-1-[(2R,4S,5R)-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?

The IUPAC name of 3-[4-[4-((18F)fluoromethyl)phenyl]butyl]-5-methyl-1-[(2R,4S,5R)-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (CID 24796569) is 3-[4-[4-((18F)fluoromethyl)phenyl]butyl]-5-methyl-1-[(2R,4S,5R)-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.

What is the SMILES notation for 3-[4-[4-((18F)fluoromethyl)phenyl]butyl]-5-methyl-1-[(2R,4S,5R)-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?

The canonical SMILES for 3-[4-[4-((18F)fluoromethyl)phenyl]butyl]-5-methyl-1-[(2R,4S,5R)-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is Cc1cn([C@H]2C[C@H](OC3CCCCO3)[C@@H](COC3CCCCO3)O2)c(=O)n(CCCCc2ccc(C[18F])cc2)c1=O.

What is the InChIKey of 3-[4-[4-((18F)fluoromethyl)phenyl]butyl]-5-methyl-1-[(2R,4S,5R)-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?

The InChIKey is YTADZWOCTKNCMA-VVLOCKQUSA-N. The full InChI is InChI=1S/C31H43FN2O7/c1-22-20-34(31(36)33(30(22)35)15-5-2-8-23-11-13-24(19-32)14-12-23)27-18-25(41-29-10-4-7-17-38-29)26(40-27)21-39-28-9-3-6-16-37-28/h11-14,20,25-29H,2-10,15-19,21H2,1H3/t25-,26+,27+,28?,29?/m0/s1/i32-1.

What are the key properties of 3-[4-[4-((18F)fluoromethyl)phenyl]butyl]-5-methyl-1-[(2R,4S,5R)-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?

3-[4-[4-((18F)fluoromethyl)phenyl]butyl]-5-methyl-1-[(2R,4S,5R)-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 573.69 g/mol, XLogP of 4.55, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-((18F)fluoromethyl)phenyl]butyl]-5-methyl-1-[(2R,4S,5R)-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 24796569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).