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

C16H19ClN4O4 — CID 171888226

IUPACbenzyl N-[4-(3-amino-5-chloropyrazin-2-yl)-3,4-dihydroxybutyl]carbamate
SMILESNc1nc(Cl)cnc1C(O)C(O)CCNC(=O)OCc1ccccc1
InChIInChI=1S/C16H19ClN4O4/c17-12-8-20-13(15(18)21-12)14(23)11(22)6-7-19-16(24)25-9-10-4-2-1-3-5-10/h1-5,8,11,14,22-23H,6-7,9H2,(H2,18,21)(H,19,24)
InChIKeyANEGFHNHYXNBOM-UHFFFAOYSA-N
MW366.81 g/mol
LogP1.42
Rot. Bonds7

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

benzyl N-[4-(3-amino-5-chloropyrazin-2-yl)-3,4-dihydroxybutyl]carbamate (PubChem CID 171888226) has the molecular formula C16H19ClN4O4 and a molecular weight of 366.81 g/mol. Its IUPAC name is benzyl N-[4-(3-amino-5-chloropyrazin-2-yl)-3,4-dihydroxybutyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(3-amino-5-chloropyrazin-2-yl)-3,4-dihydroxybutyl]carbamate
PubChem CID171888226
Molecular FormulaC16H19ClN4O4
Molecular Weight366.81 g/mol
Exact Mass366.11
IUPAC Namebenzyl N-[4-(3-amino-5-chloropyrazin-2-yl)-3,4-dihydroxybutyl]carbamate
SMILESNc1nc(Cl)cnc1C(O)C(O)CCNC(=O)OCc1ccccc1
InChIInChI=1S/C16H19ClN4O4/c17-12-8-20-13(15(18)21-12)14(23)11(22)6-7-19-16(24)25-9-10-4-2-1-3-5-10/h1-5,8,11,14,22-23H,6-7,9H2,(H2,18,21)(H,19,24)
InChIKeyANEGFHNHYXNBOM-UHFFFAOYSA-N
XLogP1.42
TPSA130.59 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.81
LogP ≤ 51.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

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
benzyl N-[3,4-dihydroxy-4-(5-hydroxypyrimidin-2-yl)butyl]carbamate
CID 171887887
benzyl N-[4-(5-chloro-2-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171887897
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
benzyl N-[4-(4-chloro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171887900
benzyl N-[4-(6-chloro-2-methyl-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171888127
benzyl N-[4-(5-chloro-2-fluoro-4-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171889528
benzyl N-[4-(3-fluoro-6-methyl-2-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171888136
5-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]pyridine-2-carboxylic acid
CID 171888514
6-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]pyridine-3-carboxylic acid
CID 171888519

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(3-amino-5-chloropyrazin-2-yl)-3,4-dihydroxybutyl]carbamate?
The IUPAC name of benzyl N-[4-(3-amino-5-chloropyrazin-2-yl)-3,4-dihydroxybutyl]carbamate (CID 171888226) is benzyl N-[4-(3-amino-5-chloropyrazin-2-yl)-3,4-dihydroxybutyl]carbamate.
What is the SMILES notation for benzyl N-[4-(3-amino-5-chloropyrazin-2-yl)-3,4-dihydroxybutyl]carbamate?
The canonical SMILES for benzyl N-[4-(3-amino-5-chloropyrazin-2-yl)-3,4-dihydroxybutyl]carbamate is Nc1nc(Cl)cnc1C(O)C(O)CCNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-(3-amino-5-chloropyrazin-2-yl)-3,4-dihydroxybutyl]carbamate?
The InChIKey is ANEGFHNHYXNBOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O4/c17-12-8-20-13(15(18)21-12)14(23)11(22)6-7-19-16(24)25-9-10-4-2-1-3-5-10/h1-5,8,11,14,22-23H,6-7,9H2,(H2,18,21)(H,19,24).
What are the key properties of benzyl N-[4-(3-amino-5-chloropyrazin-2-yl)-3,4-dihydroxybutyl]carbamate?
benzyl N-[4-(3-amino-5-chloropyrazin-2-yl)-3,4-dihydroxybutyl]carbamate has a molecular weight of 366.81 g/mol, XLogP of 1.42, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(3-amino-5-chloropyrazin-2-yl)-3,4-dihydroxybutyl]carbamate is sourced from PubChem (CID 171888226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).