3-chloro-N-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]aniline

C13H10ClN5O — CID 60837591

IUPAC3-chloro-N-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]aniline
SMILESClc1cccc(NCc2nc(-c3ncccn3)no2)c1
InChIInChI=1S/C13H10ClN5O/c14-9-3-1-4-10(7-9)17-8-11-18-13(19-20-11)12-15-5-2-6-16-12/h1-7,17H,8H2
InChIKeyDYDLSHHLWQKFKS-UHFFFAOYSA-N
MW287.71 g/mol
LogP2.79
Rot. Bonds4

About 3-chloro-N-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]aniline

3-chloro-N-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]aniline (PubChem CID 60837591) has the molecular formula C13H10ClN5O and a molecular weight of 287.71 g/mol. Its IUPAC name is 3-chloro-N-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]aniline.

Molecular Properties

Compound Name3-chloro-N-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]aniline
PubChem CID60837591
Molecular FormulaC13H10ClN5O
Molecular Weight287.71 g/mol
Exact Mass287.06
IUPAC Name3-chloro-N-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]aniline
SMILESClc1cccc(NCc2nc(-c3ncccn3)no2)c1
InChIInChI=1S/C13H10ClN5O/c14-9-3-1-4-10(7-9)17-8-11-18-13(19-20-11)12-15-5-2-6-16-12/h1-7,17H,8H2
InChIKeyDYDLSHHLWQKFKS-UHFFFAOYSA-N
XLogP2.79
TPSA76.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.71
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-chloro-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]aniline
CID 60837251
3-chloro-N-[[3-(furan-3-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 63548246
N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrimidin-2-amine
CID 133314634
3-chloro-N-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 46594402
3-chloro-N-[(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)methyl]aniline
CID 116806728
3,5-dichloro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]aniline
CID 112771037
N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(1R)-1-methoxyethyl]aniline
CID 100670031
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2,2,2-trifluoroethoxy)aniline
CID 60537777
N-[[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-chloroaniline
CID 65137156
5-[(3-chloroanilino)methyl]-N-cyclopropyl-1,2,4-oxadiazole-3-carboxamide
CID 102791051
3,4-dichloro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]aniline
CID 112771036
3-[5-(anilinomethyl)-1,2,4-oxadiazol-3-yl]phenol
CID 103832480

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]aniline?
The IUPAC name of 3-chloro-N-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]aniline (CID 60837591) is 3-chloro-N-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]aniline.
What is the SMILES notation for 3-chloro-N-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]aniline?
The canonical SMILES for 3-chloro-N-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]aniline is Clc1cccc(NCc2nc(-c3ncccn3)no2)c1.
What is the InChIKey of 3-chloro-N-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]aniline?
The InChIKey is DYDLSHHLWQKFKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN5O/c14-9-3-1-4-10(7-9)17-8-11-18-13(19-20-11)12-15-5-2-6-16-12/h1-7,17H,8H2.
What are the key properties of 3-chloro-N-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]aniline?
3-chloro-N-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]aniline has a molecular weight of 287.71 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]aniline is sourced from PubChem (CID 60837591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).