(4-fluorophenyl)methyl 4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate

C18H21FN4O2 — CID 10269028

IUPAC(4-fluorophenyl)methyl 4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate
SMILESO=C(OCc1ccc(F)cc1)N1CCC(CNc2ncccn2)CC1
InChIInChI=1S/C18H21FN4O2/c19-16-4-2-15(3-5-16)13-25-18(24)23-10-6-14(7-11-23)12-22-17-20-8-1-9-21-17/h1-5,8-9,14H,6-7,10-13H2,(H,20,21,22)
InChIKeyVENXXTPWWLYJQA-UHFFFAOYSA-N
MW344.39 g/mol
LogP3.08
Rot. Bonds5

About (4-fluorophenyl)methyl 4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate

(4-fluorophenyl)methyl 4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate (PubChem CID 10269028) has the molecular formula C18H21FN4O2 and a molecular weight of 344.39 g/mol. Its IUPAC name is (4-fluorophenyl)methyl 4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(4-fluorophenyl)methyl 4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate
PubChem CID10269028
Molecular FormulaC18H21FN4O2
Molecular Weight344.39 g/mol
Exact Mass344.16
IUPAC Name(4-fluorophenyl)methyl 4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate
SMILESO=C(OCc1ccc(F)cc1)N1CCC(CNc2ncccn2)CC1
InChIInChI=1S/C18H21FN4O2/c19-16-4-2-15(3-5-16)13-25-18(24)23-10-6-14(7-11-23)12-22-17-20-8-1-9-21-17/h1-5,8-9,14H,6-7,10-13H2,(H,20,21,22)
InChIKeyVENXXTPWWLYJQA-UHFFFAOYSA-N
XLogP3.08
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)methyl 4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate?
The IUPAC name of (4-fluorophenyl)methyl 4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate (CID 10269028) is (4-fluorophenyl)methyl 4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate.
What is the SMILES notation for (4-fluorophenyl)methyl 4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate?
The canonical SMILES for (4-fluorophenyl)methyl 4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate is O=C(OCc1ccc(F)cc1)N1CCC(CNc2ncccn2)CC1.
What is the InChIKey of (4-fluorophenyl)methyl 4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate?
The InChIKey is VENXXTPWWLYJQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O2/c19-16-4-2-15(3-5-16)13-25-18(24)23-10-6-14(7-11-23)12-22-17-20-8-1-9-21-17/h1-5,8-9,14H,6-7,10-13H2,(H,20,21,22).
What are the key properties of (4-fluorophenyl)methyl 4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate?
(4-fluorophenyl)methyl 4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate has a molecular weight of 344.39 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)methyl 4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 10269028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).