benzyl N-[2,3-dihydroxy-3-(2-imidazol-1-ylpyrimidin-5-yl)propyl]carbamate

C18H19N5O4 — CID 171856672

IUPACbenzyl N-[2,3-dihydroxy-3-(2-imidazol-1-ylpyrimidin-5-yl)propyl]carbamate
SMILESO=C(NCC(O)C(O)c1cnc(-n2ccnc2)nc1)OCc1ccccc1
InChIInChI=1S/C18H19N5O4/c24-15(10-22-18(26)27-11-13-4-2-1-3-5-13)16(25)14-8-20-17(21-9-14)23-7-6-19-12-23/h1-9,12,15-16,24-25H,10-11H2,(H,22,26)
InChIKeyROAJJMJWFOHUAT-UHFFFAOYSA-N
MW369.38 g/mol
LogP0.98
Rot. Bonds7

About benzyl N-[2,3-dihydroxy-3-(2-imidazol-1-ylpyrimidin-5-yl)propyl]carbamate

benzyl N-[2,3-dihydroxy-3-(2-imidazol-1-ylpyrimidin-5-yl)propyl]carbamate (PubChem CID 171856672) has the molecular formula C18H19N5O4 and a molecular weight of 369.38 g/mol. Its IUPAC name is benzyl N-[2,3-dihydroxy-3-(2-imidazol-1-ylpyrimidin-5-yl)propyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2,3-dihydroxy-3-(2-imidazol-1-ylpyrimidin-5-yl)propyl]carbamate
PubChem CID171856672
Molecular FormulaC18H19N5O4
Molecular Weight369.38 g/mol
Exact Mass369.14
IUPAC Namebenzyl N-[2,3-dihydroxy-3-(2-imidazol-1-ylpyrimidin-5-yl)propyl]carbamate
SMILESO=C(NCC(O)C(O)c1cnc(-n2ccnc2)nc1)OCc1ccccc1
InChIInChI=1S/C18H19N5O4/c24-15(10-22-18(26)27-11-13-4-2-1-3-5-13)16(25)14-8-20-17(21-9-14)23-7-6-19-12-23/h1-9,12,15-16,24-25H,10-11H2,(H,22,26)
InChIKeyROAJJMJWFOHUAT-UHFFFAOYSA-N
XLogP0.98
TPSA122.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

benzyl N-[3-(6-hydrazinyl-3-pyridinyl)-2,3-dihydroxypropyl]carbamate
CID 171855731
benzyl N-(2,3-dihydroxy-3-quinolin-3-ylpropyl)carbamate
CID 171856136
benzyl N-[2,3-dihydroxy-3-(4-methyl-3-pyridinyl)propyl]carbamate
CID 171855417
benzyl N-[2,3-dihydroxy-3-(4-pyrazol-1-ylphenyl)propyl]carbamate
CID 171856680
benzyl N-[2,3-dihydroxy-3-(1-methylpyrazol-4-yl)propyl]carbamate
CID 171855323
benzyl N-[3-(4-hydrazinylphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855602
benzyl N-[3-(4-formylphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855537
benzyl N-[2,3-dihydroxy-3-[4-(methylamino)phenyl]propyl]carbamate
CID 171855663
benzyl N-[2,3-dihydroxy-3-[5-(trifluoromethyl)-3-pyridinyl]propyl]carbamate
CID 171856324
benzyl N-(2,3-dihydroxy-3-quinolin-7-ylpropyl)carbamate
CID 171856144
benzyl N-[2,3-dihydroxy-3-(3-phenylmethoxyphenyl)propyl]carbamate
CID 171856933
benzyl N-[3-[4-(hydrazinecarbonyl)phenyl]-2,3-dihydroxypropyl]carbamate
CID 171856317

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2,3-dihydroxy-3-(2-imidazol-1-ylpyrimidin-5-yl)propyl]carbamate?
The IUPAC name of benzyl N-[2,3-dihydroxy-3-(2-imidazol-1-ylpyrimidin-5-yl)propyl]carbamate (CID 171856672) is benzyl N-[2,3-dihydroxy-3-(2-imidazol-1-ylpyrimidin-5-yl)propyl]carbamate.
What is the SMILES notation for benzyl N-[2,3-dihydroxy-3-(2-imidazol-1-ylpyrimidin-5-yl)propyl]carbamate?
The canonical SMILES for benzyl N-[2,3-dihydroxy-3-(2-imidazol-1-ylpyrimidin-5-yl)propyl]carbamate is O=C(NCC(O)C(O)c1cnc(-n2ccnc2)nc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[2,3-dihydroxy-3-(2-imidazol-1-ylpyrimidin-5-yl)propyl]carbamate?
The InChIKey is ROAJJMJWFOHUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O4/c24-15(10-22-18(26)27-11-13-4-2-1-3-5-13)16(25)14-8-20-17(21-9-14)23-7-6-19-12-23/h1-9,12,15-16,24-25H,10-11H2,(H,22,26).
What are the key properties of benzyl N-[2,3-dihydroxy-3-(2-imidazol-1-ylpyrimidin-5-yl)propyl]carbamate?
benzyl N-[2,3-dihydroxy-3-(2-imidazol-1-ylpyrimidin-5-yl)propyl]carbamate has a molecular weight of 369.38 g/mol, XLogP of 0.98, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2,3-dihydroxy-3-(2-imidazol-1-ylpyrimidin-5-yl)propyl]carbamate is sourced from PubChem (CID 171856672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).