benzyl N-[3,4-dihydroxy-4-(5-hydroxypyrimidin-2-yl)butyl]carbamate

C16H19N3O5 — CID 171887887

IUPACbenzyl N-[3,4-dihydroxy-4-(5-hydroxypyrimidin-2-yl)butyl]carbamate
SMILESO=C(NCCC(O)C(O)c1ncc(O)cn1)OCc1ccccc1
InChIInChI=1S/C16H19N3O5/c20-12-8-18-15(19-9-12)14(22)13(21)6-7-17-16(23)24-10-11-4-2-1-3-5-11/h1-5,8-9,13-14,20-22H,6-7,10H2,(H,17,23)
InChIKeyRTCRNFLEEVPHHD-UHFFFAOYSA-N
MW333.34 g/mol
LogP0.89
Rot. Bonds7

About benzyl N-[3,4-dihydroxy-4-(5-hydroxypyrimidin-2-yl)butyl]carbamate

benzyl N-[3,4-dihydroxy-4-(5-hydroxypyrimidin-2-yl)butyl]carbamate (PubChem CID 171887887) has the molecular formula C16H19N3O5 and a molecular weight of 333.34 g/mol. Its IUPAC name is benzyl N-[3,4-dihydroxy-4-(5-hydroxypyrimidin-2-yl)butyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3,4-dihydroxy-4-(5-hydroxypyrimidin-2-yl)butyl]carbamate
PubChem CID171887887
Molecular FormulaC16H19N3O5
Molecular Weight333.34 g/mol
Exact Mass333.13
IUPAC Namebenzyl N-[3,4-dihydroxy-4-(5-hydroxypyrimidin-2-yl)butyl]carbamate
SMILESO=C(NCCC(O)C(O)c1ncc(O)cn1)OCc1ccccc1
InChIInChI=1S/C16H19N3O5/c20-12-8-18-15(19-9-12)14(22)13(21)6-7-17-16(23)24-10-11-4-2-1-3-5-11/h1-5,8-9,13-14,20-22H,6-7,10H2,(H,17,23)
InChIKeyRTCRNFLEEVPHHD-UHFFFAOYSA-N
XLogP0.89
TPSA124.80 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 50.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl N-[4-(2-fluoropyrimidin-5-yl)-3,4-dihydroxybutyl]carbamate
CID 171887865
benzyl N-(3,4-dihydroxy-4-pyrimidin-5-ylbutyl)carbamate
CID 171887825
6-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]pyridine-3-carboxylic acid
CID 171888519
5-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]pyridine-2-carboxylic acid
CID 171888514
benzyl N-[4-(5-chloro-2-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171887897
benzyl N-[4-(3,5-difluoro-4-hydroxyphenyl)-3,4-dihydroxybutyl]carbamate
CID 171888386
benzyl N-[4-(3-amino-5-chloropyrazin-2-yl)-3,4-dihydroxybutyl]carbamate
CID 171888226
benzyl N-[4-(6-amino-4-chloro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171888074
benzyl N-[4-(5-amino-2-chloro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171888075
methyl 2-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-1,3-thiazole-5-carboxylate
CID 171888511
benzyl N-[4-(2-bromo-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171889485
benzyl N-[3,4-dihydroxy-4-[5-(trifluoromethyl)-2-pyridinyl]butyl]carbamate
CID 171888831

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3,4-dihydroxy-4-(5-hydroxypyrimidin-2-yl)butyl]carbamate?
The IUPAC name of benzyl N-[3,4-dihydroxy-4-(5-hydroxypyrimidin-2-yl)butyl]carbamate (CID 171887887) is benzyl N-[3,4-dihydroxy-4-(5-hydroxypyrimidin-2-yl)butyl]carbamate.
What is the SMILES notation for benzyl N-[3,4-dihydroxy-4-(5-hydroxypyrimidin-2-yl)butyl]carbamate?
The canonical SMILES for benzyl N-[3,4-dihydroxy-4-(5-hydroxypyrimidin-2-yl)butyl]carbamate is O=C(NCCC(O)C(O)c1ncc(O)cn1)OCc1ccccc1.
What is the InChIKey of benzyl N-[3,4-dihydroxy-4-(5-hydroxypyrimidin-2-yl)butyl]carbamate?
The InChIKey is RTCRNFLEEVPHHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O5/c20-12-8-18-15(19-9-12)14(22)13(21)6-7-17-16(23)24-10-11-4-2-1-3-5-11/h1-5,8-9,13-14,20-22H,6-7,10H2,(H,17,23).
What are the key properties of benzyl N-[3,4-dihydroxy-4-(5-hydroxypyrimidin-2-yl)butyl]carbamate?
benzyl N-[3,4-dihydroxy-4-(5-hydroxypyrimidin-2-yl)butyl]carbamate has a molecular weight of 333.34 g/mol, XLogP of 0.89, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3,4-dihydroxy-4-(5-hydroxypyrimidin-2-yl)butyl]carbamate is sourced from PubChem (CID 171887887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).