benzyl N-[2-[[5-[1-(5-fluoro-2-pyridinyl)-1-hydroxyethyl]pyrimidin-2-yl]-propylamino]ethyl]carbamate

C24H28FN5O3 — CID 118033596

IUPACbenzyl N-[2-[[5-[1-(5-fluoro-2-pyridinyl)-1-hydroxyethyl]pyrimidin-2-yl]-propylamino]ethyl]carbamate
SMILESCCCN(CCNC(=O)OCc1ccccc1)c1ncc(C(C)(O)c2ccc(F)cn2)cn1
InChIInChI=1S/C24H28FN5O3/c1-3-12-30(13-11-26-23(31)33-17-18-7-5-4-6-8-18)22-28-14-19(15-29-22)24(2,32)21-10-9-20(25)16-27-21/h4-10,14-16,32H,3,11-13,17H2,1-2H3,(H,26,31)
InChIKeyHIVPZPIHZDTHFI-UHFFFAOYSA-N
MW453.52 g/mol
LogP3.41
Rot. Bonds10

About benzyl N-[2-[[5-[1-(5-fluoro-2-pyridinyl)-1-hydroxyethyl]pyrimidin-2-yl]-propylamino]ethyl]carbamate

benzyl N-[2-[[5-[1-(5-fluoro-2-pyridinyl)-1-hydroxyethyl]pyrimidin-2-yl]-propylamino]ethyl]carbamate (PubChem CID 118033596) has the molecular formula C24H28FN5O3 and a molecular weight of 453.52 g/mol. Its IUPAC name is benzyl N-[2-[[5-[1-(5-fluoro-2-pyridinyl)-1-hydroxyethyl]pyrimidin-2-yl]-propylamino]ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[[5-[1-(5-fluoro-2-pyridinyl)-1-hydroxyethyl]pyrimidin-2-yl]-propylamino]ethyl]carbamate
PubChem CID118033596
Molecular FormulaC24H28FN5O3
Molecular Weight453.52 g/mol
Exact Mass453.22
IUPAC Namebenzyl N-[2-[[5-[1-(5-fluoro-2-pyridinyl)-1-hydroxyethyl]pyrimidin-2-yl]-propylamino]ethyl]carbamate
SMILESCCCN(CCNC(=O)OCc1ccccc1)c1ncc(C(C)(O)c2ccc(F)cn2)cn1
InChIInChI=1S/C24H28FN5O3/c1-3-12-30(13-11-26-23(31)33-17-18-7-5-4-6-8-18)22-28-14-19(15-29-22)24(2,32)21-10-9-20(25)16-27-21/h4-10,14-16,32H,3,11-13,17H2,1-2H3,(H,26,31)
InChIKeyHIVPZPIHZDTHFI-UHFFFAOYSA-N
XLogP3.41
TPSA100.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[[5-[1-(5-fluoro-2-pyridinyl)-1-hydroxyethyl]pyrimidin-2-yl]-propylamino]ethyl]carbamate?
The IUPAC name of benzyl N-[2-[[5-[1-(5-fluoro-2-pyridinyl)-1-hydroxyethyl]pyrimidin-2-yl]-propylamino]ethyl]carbamate (CID 118033596) is benzyl N-[2-[[5-[1-(5-fluoro-2-pyridinyl)-1-hydroxyethyl]pyrimidin-2-yl]-propylamino]ethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[[5-[1-(5-fluoro-2-pyridinyl)-1-hydroxyethyl]pyrimidin-2-yl]-propylamino]ethyl]carbamate?
The canonical SMILES for benzyl N-[2-[[5-[1-(5-fluoro-2-pyridinyl)-1-hydroxyethyl]pyrimidin-2-yl]-propylamino]ethyl]carbamate is CCCN(CCNC(=O)OCc1ccccc1)c1ncc(C(C)(O)c2ccc(F)cn2)cn1.
What is the InChIKey of benzyl N-[2-[[5-[1-(5-fluoro-2-pyridinyl)-1-hydroxyethyl]pyrimidin-2-yl]-propylamino]ethyl]carbamate?
The InChIKey is HIVPZPIHZDTHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5O3/c1-3-12-30(13-11-26-23(31)33-17-18-7-5-4-6-8-18)22-28-14-19(15-29-22)24(2,32)21-10-9-20(25)16-27-21/h4-10,14-16,32H,3,11-13,17H2,1-2H3,(H,26,31).
What are the key properties of benzyl N-[2-[[5-[1-(5-fluoro-2-pyridinyl)-1-hydroxyethyl]pyrimidin-2-yl]-propylamino]ethyl]carbamate?
benzyl N-[2-[[5-[1-(5-fluoro-2-pyridinyl)-1-hydroxyethyl]pyrimidin-2-yl]-propylamino]ethyl]carbamate has a molecular weight of 453.52 g/mol, XLogP of 3.41, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[[5-[1-(5-fluoro-2-pyridinyl)-1-hydroxyethyl]pyrimidin-2-yl]-propylamino]ethyl]carbamate is sourced from PubChem (CID 118033596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).