2-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1,4,5,6-tetrahydropyrimidine

C14H18FN5O — CID 71066546

IUPAC2-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1,4,5,6-tetrahydropyrimidine
SMILESCO[C@H](c1ccc(C2=NCCCN2)cc1)[C@@H](CF)N=[N+]=[N-]
InChIInChI=1S/C14H18FN5O/c1-21-13(12(9-15)19-20-16)10-3-5-11(6-4-10)14-17-7-2-8-18-14/h3-6,12-13H,2,7-9H2,1H3,(H,17,18)/t12-,13-/m1/s1
InChIKeyXNGNSXIVOINHGC-CHWSQXEVSA-N
MW291.33 g/mol
LogP2.76
Rot. Bonds6

About 2-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1,4,5,6-tetrahydropyrimidine

2-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1,4,5,6-tetrahydropyrimidine (PubChem CID 71066546) has the molecular formula C14H18FN5O and a molecular weight of 291.33 g/mol. Its IUPAC name is 2-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1,4,5,6-tetrahydropyrimidine.

Molecular Properties

Compound Name2-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1,4,5,6-tetrahydropyrimidine
PubChem CID71066546
Molecular FormulaC14H18FN5O
Molecular Weight291.33 g/mol
Exact Mass291.15
IUPAC Name2-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1,4,5,6-tetrahydropyrimidine
SMILESCO[C@H](c1ccc(C2=NCCCN2)cc1)[C@@H](CF)N=[N+]=[N-]
InChIInChI=1S/C14H18FN5O/c1-21-13(12(9-15)19-20-16)10-3-5-11(6-4-10)14-17-7-2-8-18-14/h3-6,12-13H,2,7-9H2,1H3,(H,17,18)/t12-,13-/m1/s1
InChIKeyXNGNSXIVOINHGC-CHWSQXEVSA-N
XLogP2.76
TPSA82.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1,4,5,6-tetrahydropyrimidine?
The IUPAC name of 2-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1,4,5,6-tetrahydropyrimidine (CID 71066546) is 2-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1,4,5,6-tetrahydropyrimidine.
What is the SMILES notation for 2-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1,4,5,6-tetrahydropyrimidine?
The canonical SMILES for 2-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1,4,5,6-tetrahydropyrimidine is CO[C@H](c1ccc(C2=NCCCN2)cc1)[C@@H](CF)N=[N+]=[N-].
What is the InChIKey of 2-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1,4,5,6-tetrahydropyrimidine?
The InChIKey is XNGNSXIVOINHGC-CHWSQXEVSA-N. The full InChI is InChI=1S/C14H18FN5O/c1-21-13(12(9-15)19-20-16)10-3-5-11(6-4-10)14-17-7-2-8-18-14/h3-6,12-13H,2,7-9H2,1H3,(H,17,18)/t12-,13-/m1/s1.
What are the key properties of 2-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1,4,5,6-tetrahydropyrimidine?
2-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1,4,5,6-tetrahydropyrimidine has a molecular weight of 291.33 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1,4,5,6-tetrahydropyrimidine is sourced from PubChem (CID 71066546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).