[(2S)-2-hydroxypropyl] N-[2-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethylamino]pyrimidin-4-yl]carbamate

C18H19ClN6O4 — CID 118900551

IUPAC[(2S)-2-hydroxypropyl] N-[2-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethylamino]pyrimidin-4-yl]carbamate
SMILESCC(Nc1nccc(NC(=O)OC[C@H](C)O)n1)c1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C18H19ClN6O4/c1-10(26)9-28-18(27)23-14-7-8-20-17(22-14)21-11(2)16-24-15(25-29-16)12-3-5-13(19)6-4-12/h3-8,10-11,26H,9H2,1-2H3,(H2,20,21,22,23,27)/t10-,11?/m0/s1
InChIKeyOCKOPWYWRXCVRA-VUWPPUDQSA-N
MW418.84 g/mol
LogP3.28
Rot. Bonds7

About [(2S)-2-hydroxypropyl] N-[2-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethylamino]pyrimidin-4-yl]carbamate

[(2S)-2-hydroxypropyl] N-[2-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethylamino]pyrimidin-4-yl]carbamate (PubChem CID 118900551) has the molecular formula C18H19ClN6O4 and a molecular weight of 418.84 g/mol. Its IUPAC name is [(2S)-2-hydroxypropyl] N-[2-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethylamino]pyrimidin-4-yl]carbamate.

Molecular Properties

Compound Name[(2S)-2-hydroxypropyl] N-[2-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethylamino]pyrimidin-4-yl]carbamate
PubChem CID118900551
Molecular FormulaC18H19ClN6O4
Molecular Weight418.84 g/mol
Exact Mass418.12
IUPAC Name[(2S)-2-hydroxypropyl] N-[2-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethylamino]pyrimidin-4-yl]carbamate
SMILESCC(Nc1nccc(NC(=O)OC[C@H](C)O)n1)c1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C18H19ClN6O4/c1-10(26)9-28-18(27)23-14-7-8-20-17(22-14)21-11(2)16-24-15(25-29-16)12-3-5-13(19)6-4-12/h3-8,10-11,26H,9H2,1-2H3,(H2,20,21,22,23,27)/t10-,11?/m0/s1
InChIKeyOCKOPWYWRXCVRA-VUWPPUDQSA-N
XLogP3.28
TPSA135.29 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.84
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

1-[2-[[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]pyrimidin-4-yl]pyrrolidin-2-one
CID 177371369
(5R)-1-[2-[[(1R)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-5-methylpyrrolidin-2-one
CID 90459583
3-[2-[[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 89479204
(1S,4R)-2-[2-[[(1R)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-2-azabicyclo[2.2.1]heptan-3-one
CID 90459114
tert-butyl N-[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]carbamate
CID 90414461
1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 63345393
N-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]propan-1-amine
CID 63347248
N-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]furan-2-carboxamide
CID 6459013
2-(4-chlorophenoxy)-N-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]acetamide
CID 91634959
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methanediol
CID 12569996
N-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]cyclopentanecarboxamide
CID 83280920
N-[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2,5-difluorobenzamide
CID 95782686

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-hydroxypropyl] N-[2-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethylamino]pyrimidin-4-yl]carbamate?
The IUPAC name of [(2S)-2-hydroxypropyl] N-[2-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethylamino]pyrimidin-4-yl]carbamate (CID 118900551) is [(2S)-2-hydroxypropyl] N-[2-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethylamino]pyrimidin-4-yl]carbamate.
What is the SMILES notation for [(2S)-2-hydroxypropyl] N-[2-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethylamino]pyrimidin-4-yl]carbamate?
The canonical SMILES for [(2S)-2-hydroxypropyl] N-[2-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethylamino]pyrimidin-4-yl]carbamate is CC(Nc1nccc(NC(=O)OC[C@H](C)O)n1)c1nc(-c2ccc(Cl)cc2)no1.
What is the InChIKey of [(2S)-2-hydroxypropyl] N-[2-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethylamino]pyrimidin-4-yl]carbamate?
The InChIKey is OCKOPWYWRXCVRA-VUWPPUDQSA-N. The full InChI is InChI=1S/C18H19ClN6O4/c1-10(26)9-28-18(27)23-14-7-8-20-17(22-14)21-11(2)16-24-15(25-29-16)12-3-5-13(19)6-4-12/h3-8,10-11,26H,9H2,1-2H3,(H2,20,21,22,23,27)/t10-,11?/m0/s1.
What are the key properties of [(2S)-2-hydroxypropyl] N-[2-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethylamino]pyrimidin-4-yl]carbamate?
[(2S)-2-hydroxypropyl] N-[2-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethylamino]pyrimidin-4-yl]carbamate has a molecular weight of 418.84 g/mol, XLogP of 3.28, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-hydroxypropyl] N-[2-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethylamino]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 118900551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).