benzyl N-(3,4-dihydroxy-4-pyrimidin-5-ylbutyl)carbamate

C16H19N3O4 — CID 171887825

IUPACbenzyl N-(3,4-dihydroxy-4-pyrimidin-5-ylbutyl)carbamate
SMILESO=C(NCCC(O)C(O)c1cncnc1)OCc1ccccc1
InChIInChI=1S/C16H19N3O4/c20-14(15(21)13-8-17-11-18-9-13)6-7-19-16(22)23-10-12-4-2-1-3-5-12/h1-5,8-9,11,14-15,20-21H,6-7,10H2,(H,19,22)
InChIKeyYYDNSRGBXCBKLW-UHFFFAOYSA-N
MW317.34 g/mol
LogP1.19
Rot. Bonds7

About benzyl N-(3,4-dihydroxy-4-pyrimidin-5-ylbutyl)carbamate

benzyl N-(3,4-dihydroxy-4-pyrimidin-5-ylbutyl)carbamate (PubChem CID 171887825) has the molecular formula C16H19N3O4 and a molecular weight of 317.34 g/mol. Its IUPAC name is benzyl N-(3,4-dihydroxy-4-pyrimidin-5-ylbutyl)carbamate.

Molecular Properties

Compound Namebenzyl N-(3,4-dihydroxy-4-pyrimidin-5-ylbutyl)carbamate
PubChem CID171887825
Molecular FormulaC16H19N3O4
Molecular Weight317.34 g/mol
Exact Mass317.14
IUPAC Namebenzyl N-(3,4-dihydroxy-4-pyrimidin-5-ylbutyl)carbamate
SMILESO=C(NCCC(O)C(O)c1cncnc1)OCc1ccccc1
InChIInChI=1S/C16H19N3O4/c20-14(15(21)13-8-17-11-18-9-13)6-7-19-16(22)23-10-12-4-2-1-3-5-12/h1-5,8-9,11,14-15,20-21H,6-7,10H2,(H,19,22)
InChIKeyYYDNSRGBXCBKLW-UHFFFAOYSA-N
XLogP1.19
TPSA104.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze benzyl N-(3,4-dihydroxy-4-pyrimidin-5-ylbutyl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl N-[4-(2-fluoropyrimidin-5-yl)-3,4-dihydroxybutyl]carbamate
CID 171887865
benzyl N-[3,4-dihydroxy-4-(5-hydroxypyrimidin-2-yl)butyl]carbamate
CID 171887887
5-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]pyridine-2-carboxylic acid
CID 171888514
benzyl N-[4-[4-(hydrazinecarbonyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171888820
benzyl N-[4-(3,5-difluoro-4-hydroxyphenyl)-3,4-dihydroxybutyl]carbamate
CID 171888386
benzyl N-[4-(4-cyanophenyl)-3,4-dihydroxybutyl]carbamate
CID 171888151
benzyl N-[4-(3-bromophenyl)-3,4-dihydroxybutyl]carbamate
CID 171889475
benzyl N-[4-[3-(difluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171888269
benzyl N-[4-(4-chloro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171887900
benzyl N-[4-(2-bromo-4-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171889486
benzyl N-[4-(4-chloro-3,5-difluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171888251
benzyl N-[3,4-dihydroxy-4-[4-(2-methylpropanoyl)phenyl]butyl]carbamate
CID 171889018

Frequently Asked Questions

What is the IUPAC name of benzyl N-(3,4-dihydroxy-4-pyrimidin-5-ylbutyl)carbamate?
The IUPAC name of benzyl N-(3,4-dihydroxy-4-pyrimidin-5-ylbutyl)carbamate (CID 171887825) is benzyl N-(3,4-dihydroxy-4-pyrimidin-5-ylbutyl)carbamate.
What is the SMILES notation for benzyl N-(3,4-dihydroxy-4-pyrimidin-5-ylbutyl)carbamate?
The canonical SMILES for benzyl N-(3,4-dihydroxy-4-pyrimidin-5-ylbutyl)carbamate is O=C(NCCC(O)C(O)c1cncnc1)OCc1ccccc1.
What is the InChIKey of benzyl N-(3,4-dihydroxy-4-pyrimidin-5-ylbutyl)carbamate?
The InChIKey is YYDNSRGBXCBKLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4/c20-14(15(21)13-8-17-11-18-9-13)6-7-19-16(22)23-10-12-4-2-1-3-5-12/h1-5,8-9,11,14-15,20-21H,6-7,10H2,(H,19,22).
What are the key properties of benzyl N-(3,4-dihydroxy-4-pyrimidin-5-ylbutyl)carbamate?
benzyl N-(3,4-dihydroxy-4-pyrimidin-5-ylbutyl)carbamate has a molecular weight of 317.34 g/mol, XLogP of 1.19, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(3,4-dihydroxy-4-pyrimidin-5-ylbutyl)carbamate is sourced from PubChem (CID 171887825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).