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

C18H22N4O2 — CID 10268255

IUPACbenzyl 4-[(pyrimidin-4-ylamino)methyl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(CNc2ccncn2)CC1
InChIInChI=1S/C18H22N4O2/c23-18(24-13-16-4-2-1-3-5-16)22-10-7-15(8-11-22)12-20-17-6-9-19-14-21-17/h1-6,9,14-15H,7-8,10-13H2,(H,19,20,21)
InChIKeyYCMQHZLCRNKFNN-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.94
Rot. Bonds5

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

benzyl 4-[(pyrimidin-4-ylamino)methyl]piperidine-1-carboxylate (PubChem CID 10268255) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is benzyl 4-[(pyrimidin-4-ylamino)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[(pyrimidin-4-ylamino)methyl]piperidine-1-carboxylate
PubChem CID10268255
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Namebenzyl 4-[(pyrimidin-4-ylamino)methyl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(CNc2ccncn2)CC1
InChIInChI=1S/C18H22N4O2/c23-18(24-13-16-4-2-1-3-5-16)22-10-7-15(8-11-22)12-20-17-6-9-19-14-21-17/h1-6,9,14-15H,7-8,10-13H2,(H,19,20,21)
InChIKeyYCMQHZLCRNKFNN-UHFFFAOYSA-N
XLogP2.94
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(pyrimidin-4-ylamino)methyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[(pyrimidin-4-ylamino)methyl]piperidine-1-carboxylate (CID 10268255) is benzyl 4-[(pyrimidin-4-ylamino)methyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[(pyrimidin-4-ylamino)methyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[(pyrimidin-4-ylamino)methyl]piperidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC(CNc2ccncn2)CC1.
What is the InChIKey of benzyl 4-[(pyrimidin-4-ylamino)methyl]piperidine-1-carboxylate?
The InChIKey is YCMQHZLCRNKFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c23-18(24-13-16-4-2-1-3-5-16)22-10-7-15(8-11-22)12-20-17-6-9-19-14-21-17/h1-6,9,14-15H,7-8,10-13H2,(H,19,20,21).
What are the key properties of benzyl 4-[(pyrimidin-4-ylamino)methyl]piperidine-1-carboxylate?
benzyl 4-[(pyrimidin-4-ylamino)methyl]piperidine-1-carboxylate has a molecular weight of 326.40 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(pyrimidin-4-ylamino)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 10268255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).