benzyl N-[4-(2-fluoropyrimidin-5-yl)-3,4-dihydroxybutyl]carbamate

C16H18FN3O4 — CID 171887865

IUPACbenzyl N-[4-(2-fluoropyrimidin-5-yl)-3,4-dihydroxybutyl]carbamate
SMILESO=C(NCCC(O)C(O)c1cnc(F)nc1)OCc1ccccc1
InChIInChI=1S/C16H18FN3O4/c17-15-19-8-12(9-20-15)14(22)13(21)6-7-18-16(23)24-10-11-4-2-1-3-5-11/h1-5,8-9,13-14,21-22H,6-7,10H2,(H,18,23)
InChIKeyKINWSJFEZICVSR-UHFFFAOYSA-N
MW335.34 g/mol
LogP1.33
Rot. Bonds7

About benzyl N-[4-(2-fluoropyrimidin-5-yl)-3,4-dihydroxybutyl]carbamate

benzyl N-[4-(2-fluoropyrimidin-5-yl)-3,4-dihydroxybutyl]carbamate (PubChem CID 171887865) has the molecular formula C16H18FN3O4 and a molecular weight of 335.34 g/mol. Its IUPAC name is benzyl N-[4-(2-fluoropyrimidin-5-yl)-3,4-dihydroxybutyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(2-fluoropyrimidin-5-yl)-3,4-dihydroxybutyl]carbamate
PubChem CID171887865
Molecular FormulaC16H18FN3O4
Molecular Weight335.34 g/mol
Exact Mass335.13
IUPAC Namebenzyl N-[4-(2-fluoropyrimidin-5-yl)-3,4-dihydroxybutyl]carbamate
SMILESO=C(NCCC(O)C(O)c1cnc(F)nc1)OCc1ccccc1
InChIInChI=1S/C16H18FN3O4/c17-15-19-8-12(9-20-15)14(22)13(21)6-7-18-16(23)24-10-11-4-2-1-3-5-11/h1-5,8-9,13-14,21-22H,6-7,10H2,(H,18,23)
InChIKeyKINWSJFEZICVSR-UHFFFAOYSA-N
XLogP1.33
TPSA104.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.34
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl N-(3,4-dihydroxy-4-pyrimidin-5-ylbutyl)carbamate
CID 171887825
5-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]pyridine-2-carboxylic acid
CID 171888514
benzyl N-[4-(6-cyano-5-fluoro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171888391
benzyl N-[3,4-dihydroxy-4-(5-hydroxypyrimidin-2-yl)butyl]carbamate
CID 171887887
benzyl N-[4-(3,5-difluoro-4-hydroxyphenyl)-3,4-dihydroxybutyl]carbamate
CID 171888386
benzyl N-[4-(4-chloro-3,5-difluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171888251
benzyl N-[4-[4-fluoro-3-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171888327
benzyl N-[4-[3-(difluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171888269
5-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-2-fluorobenzoic acid
CID 171888685
benzyl N-[4-(2-bromo-4-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171889486
benzyl N-[4-[3-fluoro-5-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171888345
benzyl N-[4-(5-chloro-2-fluoro-4-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171889528

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(2-fluoropyrimidin-5-yl)-3,4-dihydroxybutyl]carbamate?
The IUPAC name of benzyl N-[4-(2-fluoropyrimidin-5-yl)-3,4-dihydroxybutyl]carbamate (CID 171887865) is benzyl N-[4-(2-fluoropyrimidin-5-yl)-3,4-dihydroxybutyl]carbamate.
What is the SMILES notation for benzyl N-[4-(2-fluoropyrimidin-5-yl)-3,4-dihydroxybutyl]carbamate?
The canonical SMILES for benzyl N-[4-(2-fluoropyrimidin-5-yl)-3,4-dihydroxybutyl]carbamate is O=C(NCCC(O)C(O)c1cnc(F)nc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-(2-fluoropyrimidin-5-yl)-3,4-dihydroxybutyl]carbamate?
The InChIKey is KINWSJFEZICVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O4/c17-15-19-8-12(9-20-15)14(22)13(21)6-7-18-16(23)24-10-11-4-2-1-3-5-11/h1-5,8-9,13-14,21-22H,6-7,10H2,(H,18,23).
What are the key properties of benzyl N-[4-(2-fluoropyrimidin-5-yl)-3,4-dihydroxybutyl]carbamate?
benzyl N-[4-(2-fluoropyrimidin-5-yl)-3,4-dihydroxybutyl]carbamate has a molecular weight of 335.34 g/mol, XLogP of 1.33, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(2-fluoropyrimidin-5-yl)-3,4-dihydroxybutyl]carbamate is sourced from PubChem (CID 171887865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).