tert-butyl (3R)-4-[5-[(2-fluoro-4-formylphenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate

C22H27FN4O4 — CID 58190406

IUPACtert-butyl (3R)-4-[5-[(2-fluoro-4-formylphenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1ncc(OCc2ccc(C=O)cc2F)cn1
InChIInChI=1S/C22H27FN4O4/c1-15-12-26(21(29)31-22(2,3)4)7-8-27(15)20-24-10-18(11-25-20)30-14-17-6-5-16(13-28)9-19(17)23/h5-6,9-11,13,15H,7-8,12,14H2,1-4H3/t15-/m1/s1
InChIKeyWOFRYAMHOYGBBE-OAHLLOKOSA-N
MW430.48 g/mol
LogP3.45
Rot. Bonds5

About tert-butyl (3R)-4-[5-[(2-fluoro-4-formylphenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate

tert-butyl (3R)-4-[5-[(2-fluoro-4-formylphenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 58190406) has the molecular formula C22H27FN4O4 and a molecular weight of 430.48 g/mol. Its IUPAC name is tert-butyl (3R)-4-[5-[(2-fluoro-4-formylphenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-4-[5-[(2-fluoro-4-formylphenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate
PubChem CID58190406
Molecular FormulaC22H27FN4O4
Molecular Weight430.48 g/mol
Exact Mass430.20
IUPAC Nametert-butyl (3R)-4-[5-[(2-fluoro-4-formylphenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1ncc(OCc2ccc(C=O)cc2F)cn1
InChIInChI=1S/C22H27FN4O4/c1-15-12-26(21(29)31-22(2,3)4)7-8-27(15)20-24-10-18(11-25-20)30-14-17-6-5-16(13-28)9-19(17)23/h5-6,9-11,13,15H,7-8,12,14H2,1-4H3/t15-/m1/s1
InChIKeyWOFRYAMHOYGBBE-OAHLLOKOSA-N
XLogP3.45
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-4-[5-[(2-fluoro-4-formylphenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-4-[5-[(2-fluoro-4-formylphenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate (CID 58190406) is tert-butyl (3R)-4-[5-[(2-fluoro-4-formylphenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-4-[5-[(2-fluoro-4-formylphenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-4-[5-[(2-fluoro-4-formylphenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate is C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1ncc(OCc2ccc(C=O)cc2F)cn1.
What is the InChIKey of tert-butyl (3R)-4-[5-[(2-fluoro-4-formylphenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate?
The InChIKey is WOFRYAMHOYGBBE-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H27FN4O4/c1-15-12-26(21(29)31-22(2,3)4)7-8-27(15)20-24-10-18(11-25-20)30-14-17-6-5-16(13-28)9-19(17)23/h5-6,9-11,13,15H,7-8,12,14H2,1-4H3/t15-/m1/s1.
What are the key properties of tert-butyl (3R)-4-[5-[(2-fluoro-4-formylphenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate?
tert-butyl (3R)-4-[5-[(2-fluoro-4-formylphenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 430.48 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-4-[5-[(2-fluoro-4-formylphenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 58190406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).